4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid

C23H14BrCl2NO4S — CID 135358945

IUPAC4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1
InChIInChI=1S/C23H14BrCl2NO4S/c24-17-7-15(32-14-5-6-18(25)19(26)8-14)9-20-16(17)10-21(23(30)31)27(20)11-12-1-3-13(4-2-12)22(28)29/h1-10H,11H2,(H,28,29)(H,30,31)
InChIKeyCVCBPHATNBMDHM-UHFFFAOYSA-N
MW551.25 g/mol
LogP7.31
Rot. Bonds6

About 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid

4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid (PubChem CID 135358945) has the molecular formula C23H14BrCl2NO4S and a molecular weight of 551.25 g/mol. Its IUPAC name is 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid
PubChem CID135358945
Molecular FormulaC23H14BrCl2NO4S
Molecular Weight551.25 g/mol
Exact Mass548.92
IUPAC Name4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1
InChIInChI=1S/C23H14BrCl2NO4S/c24-17-7-15(32-14-5-6-18(25)19(26)8-14)9-20-16(17)10-21(23(30)31)27(20)11-12-1-3-13(4-2-12)22(28)29/h1-10H,11H2,(H,28,29)(H,30,31)
InChIKeyCVCBPHATNBMDHM-UHFFFAOYSA-N
XLogP7.31
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.25
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-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 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid (CID 135358945) is 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid is O=C(O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1.
What is the InChIKey of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid?
The InChIKey is CVCBPHATNBMDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrCl2NO4S/c24-17-7-15(32-14-5-6-18(25)19(26)8-14)9-20-16(17)10-21(23(30)31)27(20)11-12-1-3-13(4-2-12)22(28)29/h1-10H,11H2,(H,28,29)(H,30,31).
What are the key properties of 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid?
4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid has a molecular weight of 551.25 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-carboxyphenyl)methyl]-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid is sourced from PubChem (CID 135358945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).