4-[[5-azanyl-3-chloranyl-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[5-azanyl-3-chloranyl-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid Openeye Name: 4-[[5-amino-3-chloro-2-(2-naphthylsulfanylmethyl)indol-1-yl]methyl]benzoic acid CAS Name: 4-[[5-amino-3-chloro-2-[(2-naphthalenylthio)methyl]-1-indolyl]methyl]benzoic acid IUPAC Name: 4-[[5-amino-3-chloro-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid Traditional Name: 4-[[5-amino-3-chloro-2-[(2-naphthylthio)methyl]indol-1-yl]methyl]benzoic acid Formula: C27H21ClN2O2S MolecularWeight: 472.98584

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C=C(C=CC2=C1)SCC3=C(C4=C(N3CC5=CC=C(C=C5)C(=O)O)C=CC(=C4)N)Cl

Isomeric SMILES

C1=CC=C2C=C(C=CC2=C1)SCC3=C(C4=C(N3CC5=CC=C(C=C5)C(=O)O)C=CC(=C4)N)Cl

InChI

InChI=1S/C27H21ClN2O2S/c28-26-23-14-21(29)10-12-24(23)30(15-17-5-7-19(8-6-17)27(31)32)25(26)16-33-22-11-9-18-3-1-2-4-20(18)13-22/h1-14H,15-16,29H2,(H,31,32)