2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid

C22H19ClN2O4S — CID 66651797

IUPAC2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid
SMILESCc1cc2c(-c3ccnc4cc(Cl)ccc34)c(C)n(CC(=O)O)c2cc1S(C)(=O)=O
InChIInChI=1S/C22H19ClN2O4S/c1-12-8-17-19(10-20(12)30(3,28)29)25(11-21(26)27)13(2)22(17)16-6-7-24-18-9-14(23)4-5-15(16)18/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyDHWTVRVYTNGDGQ-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.61
Rot. Bonds4

About 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid

2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid (PubChem CID 66651797) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid
PubChem CID66651797
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Name2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid
SMILESCc1cc2c(-c3ccnc4cc(Cl)ccc34)c(C)n(CC(=O)O)c2cc1S(C)(=O)=O
InChIInChI=1S/C22H19ClN2O4S/c1-12-8-17-19(10-20(12)30(3,28)29)25(11-21(26)27)13(2)22(17)16-6-7-24-18-9-14(23)4-5-15(16)18/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyDHWTVRVYTNGDGQ-UHFFFAOYSA-N
XLogP4.61
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-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

Related Compounds

2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylsulfonylmethyl)indol-1-yl]acetic acid
CID 66651945
2-(2,5-dimethyl-3-quinolin-4-ylindol-1-yl)acetic acid
CID 10065219
1-bromopyrrolidine-2,5-dione;2-[5-chloro-3-(7-chloroquinolin-4-yl)-2-(methylaminomethyl)indol-1-yl]acetic acid
CID 158949708
2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]acetic acid
CID 154125562
2-[3-(6-methoxyquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid
CID 10473681
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
2-[6-chloro-2-methyl-3-(5-methyl-1-benzothiophen-3-yl)indol-1-yl]acetic acid
CID 145445897
2-[6-chloro-3-(5-fluoro-1-oxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
CID 163586931
2-[6-chloro-3-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylindol-1-yl]acetic acid
CID 138662377
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid
CID 138662597
N-[3-(7-chloroquinolin-4-yl)-2-methyl-1H-indol-5-yl]methanesulfonamide
CID 158288880

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid (CID 66651797) is 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid is Cc1cc2c(-c3ccnc4cc(Cl)ccc34)c(C)n(CC(=O)O)c2cc1S(C)(=O)=O.
What is the InChIKey of 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid?
The InChIKey is DHWTVRVYTNGDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-12-8-17-19(10-20(12)30(3,28)29)25(11-21(26)27)13(2)22(17)16-6-7-24-18-9-14(23)4-5-15(16)18/h4-10H,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid?
2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid has a molecular weight of 442.92 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-chloroquinolin-4-yl)-2,5-dimethyl-6-methylsulfonylindol-1-yl]acetic acid is sourced from PubChem (CID 66651797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).