4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid

C31H27NO5S — CID 18373290

IUPAC4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C31H27NO5S/c1-37-29-18-24(31(33)34)14-13-23(29)17-25-20-32(28-16-15-26(19-27(25)28)38(2,35)36)30(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18-20,30H,17H2,1-2H3,(H,33,34)
InChIKeyGBAOAWUBZJDJCA-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.98
Rot. Bonds8

About 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid

4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid (PubChem CID 18373290) has the molecular formula C31H27NO5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid
PubChem CID18373290
Molecular FormulaC31H27NO5S
Molecular Weight525.63 g/mol
Exact Mass525.16
IUPAC Name4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C31H27NO5S/c1-37-29-18-24(31(33)34)14-13-23(29)17-25-20-32(28-16-15-26(19-27(25)28)38(2,35)36)30(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18-20,30H,17H2,1-2H3,(H,33,34)
InChIKeyGBAOAWUBZJDJCA-UHFFFAOYSA-N
XLogP5.98
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-((1-benzhydryl-6-chloro-1H-indol-3-yl)methyl)-3-methoxybenzoic acid
CID 9848070
4-(1-Benzhydryl-5-cyano-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 9934500
4-(1-Benzhydryl-5-nitro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373300
4-(1-Benzhydryl-5-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373357
4-(1-Benzhydryl-5-fluoro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373374
4-(1-Benzhydryl-5-bromo-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373405
3-[[5-methoxy-3-[(Z)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]indol-1-yl]methyl]benzoic acid
CID 44336168
4-(1-Benzhydryl-5-chloro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 44359651
3-[[6-[3-[(3-Methoxyphenyl)methyl-methyl-amino]phenyl]indol-1-yl]methyl]benzoic acid
CID 146000750
3-[[6-[1-[(2-Methoxy-4-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155520039
4-[[2-[1-(diphenylmethyl)-5-methoxy-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]benzoic acid
CID 11635232
3-[[6-(3-Methoxyphenyl)indol-1-yl]methyl]benzoic acid
CID 53345498

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid (CID 18373290) is 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(S(C)(=O)=O)cc12.
What is the InChIKey of 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid?
The InChIKey is GBAOAWUBZJDJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO5S/c1-37-29-18-24(31(33)34)14-13-23(29)17-25-20-32(28-16-15-26(19-27(25)28)38(2,35)36)30(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18-20,30H,17H2,1-2H3,(H,33,34).
What are the key properties of 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid?
4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid has a molecular weight of 525.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydryl-5-methylsulfonylindol-3-yl)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 18373290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).