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

Systemtic Name: 4-[[5-(butylcarbamoylamino)-3-chloranyl-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid Openeye Name: 4-[[5-(butylcarbamoylamino)-3-chloro-2-(2-naphthylsulfanylmethyl)indol-1-yl]methyl]benzoic acid CAS Name: 4-[[5-[[butylamino(oxo)methyl]amino]-3-chloro-2-[(2-naphthalenylthio)methyl]-1-indolyl]methyl]benzoic acid IUPAC Name: 4-[[5-(butylcarbamoylamino)-3-chloro-2-(naphthalen-2-ylsulfanylmethyl)indol-1-yl]methyl]benzoic acid Traditional Name: 4-[[5-(butylcarbamoylamino)-3-chloro-2-[(2-naphthylthio)methyl]indol-1-yl]methyl]benzoic acid Formula: C32H30ClN3O3S MolecularWeight: 572.1169

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)NC1=CC2=C(C=C1)N(C(=C2Cl)CSC3=CC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)C(=O)O

Isomeric SMILES

CCCCNC(=O)NC1=CC2=C(C=C1)N(C(=C2Cl)CSC3=CC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C32H30ClN3O3S/c1-2-3-16-34-32(39)35-25-13-15-28-27(18-25)30(33)29(36(28)19-21-8-10-23(11-9-21)31(37)38)20-40-26-14-12-22-6-4-5-7-24(22)17-26/h4-15,17-18H,2-3,16,19-20H2,1H3,(H,37,38)(H2,34,35,39)