4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid

C26H21BrCl2N2O3S — CID 135358561

IUPAC4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid
SMILESCC(c1ccc(C(=O)N(C)C)cc1)n1c(C(=O)O)cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C26H21BrCl2N2O3S/c1-14(15-4-6-16(7-5-15)25(32)30(2)3)31-23-12-18(35-17-8-9-21(28)22(29)11-17)10-20(27)19(23)13-24(31)26(33)34/h4-14H,1-3H3,(H,33,34)
InChIKeyGRQHKGVVTUVOQD-UHFFFAOYSA-N
MW592.34 g/mol
LogP7.87
Rot. Bonds6

About 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid (PubChem CID 135358561) has the molecular formula C26H21BrCl2N2O3S and a molecular weight of 592.34 g/mol. Its IUPAC name is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid
PubChem CID135358561
Molecular FormulaC26H21BrCl2N2O3S
Molecular Weight592.34 g/mol
Exact Mass589.98
IUPAC Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid
SMILESCC(c1ccc(C(=O)N(C)C)cc1)n1c(C(=O)O)cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C26H21BrCl2N2O3S/c1-14(15-4-6-16(7-5-15)25(32)30(2)3)31-23-12-18(35-17-8-9-21(28)22(29)11-17)10-20(27)19(23)13-24(31)26(33)34/h4-14H,1-3H3,(H,33,34)
InChIKeyGRQHKGVVTUVOQD-UHFFFAOYSA-N
XLogP7.87
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.34
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid (CID 135358561) is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid is CC(c1ccc(C(=O)N(C)C)cc1)n1c(C(=O)O)cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc21.
What is the InChIKey of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid?
The InChIKey is GRQHKGVVTUVOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2N2O3S/c1-14(15-4-6-16(7-5-15)25(32)30(2)3)31-23-12-18(35-17-8-9-21(28)22(29)11-17)10-20(27)19(23)13-24(31)26(33)34/h4-14H,1-3H3,(H,33,34).
What are the key properties of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid?
4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid has a molecular weight of 592.34 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[1-[4-(dimethylcarbamoyl)phenyl]ethyl]indole-2-carboxylic acid is sourced from PubChem (CID 135358561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).