6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid

C31H24Cl2N2O3S — CID 142454004

IUPAC6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Cn2c(C(=O)O)cc3ccc(Sc4ccc(Cl)c(Cl)c4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C31H24Cl2N2O3S/c1-34(2)30(36)21-10-8-19(9-11-21)18-35-26(31(37)38)16-22-12-15-27(39-23-13-14-24(32)25(33)17-23)28(29(22)35)20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,37,38)
InChIKeyXVCGGXSXUHJGFS-UHFFFAOYSA-N
MW575.52 g/mol
LogP8.21
Rot. Bonds7

About 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid

6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid (PubChem CID 142454004) has the molecular formula C31H24Cl2N2O3S and a molecular weight of 575.52 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid
PubChem CID142454004
Molecular FormulaC31H24Cl2N2O3S
Molecular Weight575.52 g/mol
Exact Mass574.09
IUPAC Name6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Cn2c(C(=O)O)cc3ccc(Sc4ccc(Cl)c(Cl)c4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C31H24Cl2N2O3S/c1-34(2)30(36)21-10-8-19(9-11-21)18-35-26(31(37)38)16-22-12-15-27(39-23-13-14-24(32)25(33)17-23)28(29(22)35)20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,37,38)
InChIKeyXVCGGXSXUHJGFS-UHFFFAOYSA-N
XLogP8.21
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid?
The IUPAC name of 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid (CID 142454004) is 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid?
The canonical SMILES for 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid is CN(C)C(=O)c1ccc(Cn2c(C(=O)O)cc3ccc(Sc4ccc(Cl)c(Cl)c4)c(-c4ccccc4)c32)cc1.
What is the InChIKey of 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid?
The InChIKey is XVCGGXSXUHJGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N2O3S/c1-34(2)30(36)21-10-8-19(9-11-21)18-35-26(31(37)38)16-22-12-15-27(39-23-13-14-24(32)25(33)17-23)28(29(22)35)20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,37,38).
What are the key properties of 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid?
6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid has a molecular weight of 575.52 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-7-phenylindole-2-carboxylic acid is sourced from PubChem (CID 142454004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).