2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C32H29N3O5S — CID 71074907

IUPAC2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C32H29N3O5S/c1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(15-10-22)41(33,39)40/h3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38)(H2,33,39,40)
InChIKeyZUZJRWGVIKMNSG-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.25
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074907) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074907
Molecular FormulaC32H29N3O5S
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC Name2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C32H29N3O5S/c1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(15-10-22)41(33,39)40/h3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38)(H2,33,39,40)
InChIKeyZUZJRWGVIKMNSG-UHFFFAOYSA-N
XLogP5.25
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074907) is 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZUZJRWGVIKMNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(15-10-22)41(33,39)40/h3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38)(H2,33,39,40).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 567.67 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).