4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid

C32H29NO5S — CID 11635232

IUPAC4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
SMILESCOc1ccc2c(c1)c(CCS(=O)(=O)c1ccc(C(=O)O)cc1)c(C)n2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO5S/c1-22-28(19-20-39(36,37)27-16-13-25(14-17-27)32(34)35)29-21-26(38-2)15-18-30(29)33(22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,21,31H,19-20H2,1-2H3,(H,34,35)
InChIKeyCTEPNVWYZSCTAF-UHFFFAOYSA-N
MW539.65 g/mol
LogP6.31
Rot. Bonds9

About 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid

4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid (PubChem CID 11635232) has the molecular formula C32H29NO5S and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
PubChem CID11635232
Molecular FormulaC32H29NO5S
Molecular Weight539.65 g/mol
Exact Mass539.18
IUPAC Name4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
SMILESCOc1ccc2c(c1)c(CCS(=O)(=O)c1ccc(C(=O)O)cc1)c(C)n2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO5S/c1-22-28(19-20-39(36,37)27-16-13-25(14-17-27)32(34)35)29-21-26(38-2)15-18-30(29)33(22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,21,31H,19-20H2,1-2H3,(H,34,35)
InChIKeyCTEPNVWYZSCTAF-UHFFFAOYSA-N
XLogP6.31
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[1-(diphenylmethyl)-5-fluoro-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]benzoic acid
CID 11620682
ethyl 5-hydroxy-1-methyl-2-((phenylthio)methyl)-1H-indole-3-carboxylate
CID 882228
9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
CID 137399851
Ethyl 5-[4-(diethylsulfamoyl)benzoyloxy]-2-methyl-1-phenyl-1H-indole-3-carboxylate
CID 4584672
Ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate
CID 90643735
4-[[2-[1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]benzoic acid
CID 11540746
4-(1-Benzhydryl-5-methanesulfonyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373290
3-(5-Methoxy-2-phenylindol-1-ylmethyl)benzoic acid
CID 50907649
4-[3-Cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
CID 58437388
3-[[2-(2-Fluorophenyl)-5-methoxyindol-1-yl]methyl]benzoic acid
CID 69670810
3-[[2-(4-Fluorophenyl)-5-methoxyindol-1-yl]methyl]benzoic acid
CID 69670882
3-[(6-Fluoro-5-methoxy-2-phenylindol-1-yl)methyl]benzoic acid
CID 69670884

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid (CID 11635232) is 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid is COc1ccc2c(c1)c(CCS(=O)(=O)c1ccc(C(=O)O)cc1)c(C)n2C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The InChIKey is CTEPNVWYZSCTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO5S/c1-22-28(19-20-39(36,37)27-16-13-25(14-17-27)32(34)35)29-21-26(38-2)15-18-30(29)33(22)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,21,31H,19-20H2,1-2H3,(H,34,35).
What are the key properties of 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid has a molecular weight of 539.65 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-5-methoxy-2-methylindol-3-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 11635232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).