G90

2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile

Created:	2012-03-11
Last modified:	2021-03-01

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1 entries where G90 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	16

2D diagram of G90

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Chemical Component Summary
Name	2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile
Synonyms	BUCINDOLOL
Systematic Name (OpenEye OEToolkits)	2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile
Formula	C₂₂ H₂₅ N₃ O₂
Molecular Weight	363.453
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc3ccccc3OCC(O)CNC(C)(C)Cc2c1ccccc1nc2
SMILES	CACTVS	3.385	CC(C)(Cc1c[nH]c2ccccc12)NC[CH](O)COc3ccccc3C#N
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(Cc1c[nH]c2c1cccc2)NCC(COc3ccccc3C#N)O
Canonical SMILES	CACTVS	3.385	CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc3ccccc3C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O
InChI	InChI	1.03	InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	FBMYKMYQHCBIGU-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	12619631
CCDC/CSD	CERRAS

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