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

Systemtic Name: 4-[[5-(1-adamantylcarbonylamino)-3-chloranyl-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid Openeye Name: 4-[[5-(adamantane-1-carbonylamino)-3-chloro-2-(2-naphthylsulfanylmethyl)indol-1-yl]methyl]benzoic acid CAS Name: 4-[[5-[[1-adamantyl(oxo)methyl]amino]-3-chloro-2-[(2-naphthalenylthio)methyl]-1-indolyl]methyl]benzoic acid IUPAC Name: 4-[[5-(adamantane-1-carbonylamino)-3-chloro-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid Traditional Name: 4-[[5-(adamantane-1-carbonylamino)-3-chloro-2-[(2-naphthylthio)methyl]indol-1-yl]methyl]benzoic acid Formula: C38H35ClN2O3S MolecularWeight: 635.2141

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N(C(=C5Cl)CSC6=CC7=CC=CC=C7C=C6)CC8=CC=C(C=C8)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N(C(=C5Cl)CSC6=CC7=CC=CC=C7C=C6)CC8=CC=C(C=C8)C(=O)O

InChI

InChI=1S/C38H35ClN2O3S/c39-35-32-17-30(40-37(44)38-18-24-13-25(19-38)15-26(14-24)20-38)10-12-33(32)41(21-23-5-7-28(8-6-23)36(42)43)34(35)22-45-31-11-9-27-3-1-2-4-29(27)16-31/h1-12,16-17,24-26H,13-15,18-22H2,(H,40,44)(H,42,43)