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

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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).