3N5

(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

Created:	2010-05-26
Last modified:	2011-06-04

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1 entries where 3N5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	12

2D diagram of 3N5

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Chemical Component Summary
Name	(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2R)-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
Formula	C₁₇ H₁₅ N O₄
Molecular Weight	297.305
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
SMILES	CACTVS	3.370	OC(=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)[C@H]1Cc2ccccc2N1C(=O)OCc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)COC(=O)N2c3ccccc3C[C@@H]2C(=O)O
InChI	InChI	1.03	InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m1/s1
InChIKey	InChI	1.03	BSOYWTITVKXHLM-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
PubChem	6932062
ChEMBL	CHEMBL551821

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