6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid

C32H30N2O4S — CID 141190073

IUPAC6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(CNc3ccc4c(-c5ccccc5)c(C(=O)O)[nH]c4c3)cc2)cc1
InChIInChI=1S/C32H30N2O4S/c1-32(2,3)23-11-16-26(17-12-23)39(37,38)25-14-9-21(10-15-25)20-33-24-13-18-27-28(19-24)34-30(31(35)36)29(27)22-7-5-4-6-8-22/h4-19,33-34H,20H2,1-3H3,(H,35,36)
InChIKeyGOLRDZSWZCNNAP-UHFFFAOYSA-N
MW538.67 g/mol
LogP7.28
Rot. Bonds7

About 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid

6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid (PubChem CID 141190073) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid
PubChem CID141190073
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Name6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(CNc3ccc4c(-c5ccccc5)c(C(=O)O)[nH]c4c3)cc2)cc1
InChIInChI=1S/C32H30N2O4S/c1-32(2,3)23-11-16-26(17-12-23)39(37,38)25-14-9-21(10-15-25)20-33-24-13-18-27-28(19-24)34-30(31(35)36)29(27)22-7-5-4-6-8-22/h4-19,33-34H,20H2,1-3H3,(H,35,36)
InChIKeyGOLRDZSWZCNNAP-UHFFFAOYSA-N
XLogP7.28
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid (CID 141190073) is 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)c2ccc(CNc3ccc4c(-c5ccccc5)c(C(=O)O)[nH]c4c3)cc2)cc1.
What is the InChIKey of 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid?
The InChIKey is GOLRDZSWZCNNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-32(2,3)23-11-16-26(17-12-23)39(37,38)25-14-9-21(10-15-25)20-33-24-13-18-27-28(19-24)34-30(31(35)36)29(27)22-7-5-4-6-8-22/h4-19,33-34H,20H2,1-3H3,(H,35,36).
What are the key properties of 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid?
6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid has a molecular weight of 538.67 g/mol, XLogP of 7.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141190073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).