3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid

C26H20ClN3O2S — CID 66764822

IUPAC3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
SMILESCc1ccccc1-n1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C26H20ClN3O2S/c1-16-6-3-4-9-23(16)29-15-20(14-28-29)30-17(2)25(22-11-10-19(27)13-24(22)30)33-21-8-5-7-18(12-21)26(31)32/h3-15H,1-2H3,(H,31,32)
InChIKeyMCWWUNAXJBPPEU-UHFFFAOYSA-N
MW473.99 g/mol
LogP6.94
Rot. Bonds5

About 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid

3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid (PubChem CID 66764822) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
PubChem CID66764822
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC Name3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid
SMILESCc1ccccc1-n1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C26H20ClN3O2S/c1-16-6-3-4-9-23(16)29-15-20(14-28-29)30-17(2)25(22-11-10-19(27)13-24(22)30)33-21-8-5-7-18(12-21)26(31)32/h3-15H,1-2H3,(H,31,32)
InChIKeyMCWWUNAXJBPPEU-UHFFFAOYSA-N
XLogP6.94
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[6-chloro-2-methyl-1-(6-methyl-3-pyridinyl)indol-3-yl]sulfanylbenzoic acid
CID 56838028
3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765613
3-[2-amino-6-chloro-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874696
ethyl 3-[6-chloro-1-(1-ethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoate
CID 66764946
methyl 3-(6-chloro-2-methyl-1-phenylindol-3-yl)sulfanylbenzoate
CID 66765346
6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole
CID 130458243
3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874630
ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate
CID 66765708
6-chloro-1-(3-chlorophenyl)-2-methyl-3-phenylsulfanylindole
CID 141328481
3-[6-chloro-2-methoxy-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
CID 118874656
3-[6-chloro-2-methyl-1-(pyridin-4-ylmethyl)indol-3-yl]sulfanylbenzoic acid
CID 56837600
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid (CID 66764822) is 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid is Cc1ccccc1-n1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1.
What is the InChIKey of 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid?
The InChIKey is MCWWUNAXJBPPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c1-16-6-3-4-9-23(16)29-15-20(14-28-29)30-17(2)25(22-11-10-19(27)13-24(22)30)33-21-8-5-7-18(12-21)26(31)32/h3-15H,1-2H3,(H,31,32).
What are the key properties of 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid?
3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid has a molecular weight of 473.99 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-methyl-1-[1-(2-methylphenyl)pyrazol-4-yl]indol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 66764822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).