2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid

C21H16Cl2N2O4S — CID 66651945

IUPAC2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid
SMILESCS(=O)(=O)Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C21H16Cl2N2O4S/c1-30(28,29)11-19-21(15-6-7-24-17-9-13(23)2-4-14(15)17)16-8-12(22)3-5-18(16)25(19)10-20(26)27/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyLISIVXMHAHUIFW-UHFFFAOYSA-N
MW463.34 g/mol
LogP4.79
Rot. Bonds5

About 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid

2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid (PubChem CID 66651945) has the molecular formula C21H16Cl2N2O4S and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid
PubChem CID66651945
Molecular FormulaC21H16Cl2N2O4S
Molecular Weight463.34 g/mol
Exact Mass462.02
IUPAC Name2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid
SMILESCS(=O)(=O)Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIInChI=1S/C21H16Cl2N2O4S/c1-30(28,29)11-19-21(15-6-7-24-17-9-13(23)2-4-14(15)17)16-8-12(22)3-5-18(16)25(19)10-20(26)27/h2-9H,10-11H2,1H3,(H,26,27)
InChIKeyLISIVXMHAHUIFW-UHFFFAOYSA-N
XLogP4.79
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]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-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid (CID 66651945) is 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid is CS(=O)(=O)Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(Cl)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid?
The InChIKey is LISIVXMHAHUIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4S/c1-30(28,29)11-19-21(15-6-7-24-17-9-13(23)2-4-14(15)17)16-8-12(22)3-5-18(16)25(19)10-20(26)27/h2-9H,10-11H2,1H3,(H,26,27).
What are the key properties of 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid?
2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid has a molecular weight of 463.34 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 66651945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).