4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid

C30H23ClN2O3S — CID 176773175

IUPAC4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid
SMILESCn1cc(Sc2cccc(Cl)c2)c2c(C(=O)NCc3ccc(C(=O)O)cc3)cc(-c3ccccc3)cc21
InChIInChI=1S/C30H23ClN2O3S/c1-33-18-27(37-24-9-5-8-23(31)16-24)28-25(14-22(15-26(28)33)20-6-3-2-4-7-20)29(34)32-17-19-10-12-21(13-11-19)30(35)36/h2-16,18H,17H2,1H3,(H,32,34)(H,35,36)
InChIKeyFBDOCWHGYINVQC-UHFFFAOYSA-N
MW527.05 g/mol
LogP7.28
Rot. Bonds7

About 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176773175) has the molecular formula C30H23ClN2O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176773175
Molecular FormulaC30H23ClN2O3S
Molecular Weight527.05 g/mol
Exact Mass526.11
IUPAC Name4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid
SMILESCn1cc(Sc2cccc(Cl)c2)c2c(C(=O)NCc3ccc(C(=O)O)cc3)cc(-c3ccccc3)cc21
InChIInChI=1S/C30H23ClN2O3S/c1-33-18-27(37-24-9-5-8-23(31)16-24)28-25(14-22(15-26(28)33)20-6-3-2-4-7-20)29(34)32-17-19-10-12-21(13-11-19)30(35)36/h2-16,18H,17H2,1H3,(H,32,34)(H,35,36)
InChIKeyFBDOCWHGYINVQC-UHFFFAOYSA-N
XLogP7.28
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772981
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773245
4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772371
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772235
4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
CID 103790087
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640
4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771829
4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
CID 176773308
4-[[[6-(4-fluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772340
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(6-phenyl-3-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772037

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid (CID 176773175) is 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid is Cn1cc(Sc2cccc(Cl)c2)c2c(C(=O)NCc3ccc(C(=O)O)cc3)cc(-c3ccccc3)cc21.
What is the InChIKey of 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FBDOCWHGYINVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O3S/c1-33-18-27(37-24-9-5-8-23(31)16-24)28-25(14-22(15-26(28)33)20-6-3-2-4-7-20)29(34)32-17-19-10-12-21(13-11-19)30(35)36/h2-16,18H,17H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 527.05 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176773175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).