2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid

C22H20ClN3O3S — CID 66765073

IUPAC2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Sc1c(C)n(-c2cnn(C)c2)c2cc(Cl)ccc12
InChIInChI=1S/C22H20ClN3O3S/c1-13-22(30-20-8-14(9-21(27)28)4-7-19(20)29-3)17-6-5-15(23)10-18(17)26(13)16-11-24-25(2)12-16/h4-8,10-12H,9H2,1-3H3,(H,27,28)
InChIKeyUPSQCFQFWJHCBM-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.11
Rot. Bonds6

About 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid

2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid (PubChem CID 66765073) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid
PubChem CID66765073
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Sc1c(C)n(-c2cnn(C)c2)c2cc(Cl)ccc12
InChIInChI=1S/C22H20ClN3O3S/c1-13-22(30-20-8-14(9-21(27)28)4-7-19(20)29-3)17-6-5-15(23)10-18(17)26(13)16-11-24-25(2)12-16/h4-8,10-12H,9H2,1-3H3,(H,27,28)
InChIKeyUPSQCFQFWJHCBM-UHFFFAOYSA-N
XLogP5.11
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic 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 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid (CID 66765073) is 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1Sc1c(C)n(-c2cnn(C)c2)c2cc(Cl)ccc12.
What is the InChIKey of 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid?
The InChIKey is UPSQCFQFWJHCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-13-22(30-20-8-14(9-21(27)28)4-7-19(20)29-3)17-6-5-15(23)10-18(17)26(13)16-11-24-25(2)12-16/h4-8,10-12H,9H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid?
2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid has a molecular weight of 441.94 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-chloro-2-methyl-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanyl-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66765073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).