4I5

(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide

Created:	2012-12-10
Last modified:	2013-01-18

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2 entries where 4I5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	10

2D diagram of 4I5

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Chemical Component Summary
Name	(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
Systematic Name (OpenEye OEToolkits)	(6S)-2-chloranyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
Formula	C₁₄ H₁₅ Cl N₂ O
Molecular Weight	262.735
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cc1c3c(nc1cc2)C(C(=O)N)CCCC3
SMILES	CACTVS	3.370	NC(=O)[CH]1CCCCc2c1[nH]c3ccc(Cl)cc23
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cl)c3c([nH]2)C(CCCC3)C(=O)N
Canonical SMILES	CACTVS	3.370	NC(=O)[C@H]1CCCCc2c1[nH]c3ccc(Cl)cc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCCC3)C(=O)N
InChI	InChI	1.03	InChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)/t10-/m0/s1
InChIKey	InChI	1.03	ABIVOOWWGYJNLV-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL198609
PubChem	914268
ChEMBL	CHEMBL198609
ChEBI	CHEBI:142489
CCDC/CSD	MEDPUI

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