I32

4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile

Created:	2011-03-17
Last modified:	2020-06-05

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1 entries where I32 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	10

2D diagram of I32

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Chemical Component Summary
Name	4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile
Synonyms	IODOCYANOPINDOLOL
Systematic Name (OpenEye OEToolkits)	4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-3-iodanyl-1H-indole-2-carbonitrile
Formula	C₁₆ H₂₀ I N₃ O₂
Molecular Weight	413.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N
SMILES	CACTVS	3.370	CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I)c12
SMILES	OpenEye OEToolkits	1.7.2	CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C#N)I)O
Canonical SMILES	CACTVS	3.370	CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O
InChI	InChI	1.03	InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1
InChIKey	InChI	1.03	JBLUMBNIBNHRSO-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	52918356

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