4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid

C12H12ClNO3 — CID 90219687

IUPAC4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid
SMILESCC(C)(O)c1cc(C(=O)O)c(Cl)c2cc[nH]c12
InChIInChI=1S/C12H12ClNO3/c1-12(2,17)8-5-7(11(15)16)9(13)6-3-4-14-10(6)8/h3-5,14,17H,1-2H3,(H,15,16)
InChIKeyASUBEZPWFUDHSQ-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.75
Rot. Bonds2

About 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid

4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid (PubChem CID 90219687) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid
PubChem CID90219687
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid
SMILESCC(C)(O)c1cc(C(=O)O)c(Cl)c2cc[nH]c12
InChIInChI=1S/C12H12ClNO3/c1-12(2,17)8-5-7(11(15)16)9(13)6-3-4-14-10(6)8/h3-5,14,17H,1-2H3,(H,15,16)
InChIKeyASUBEZPWFUDHSQ-UHFFFAOYSA-N
XLogP2.75
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic 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 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid?
The IUPAC name of 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid (CID 90219687) is 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid is CC(C)(O)c1cc(C(=O)O)c(Cl)c2cc[nH]c12.
What is the InChIKey of 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid?
The InChIKey is ASUBEZPWFUDHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-12(2,17)8-5-7(11(15)16)9(13)6-3-4-14-10(6)8/h3-5,14,17H,1-2H3,(H,15,16).
What are the key properties of 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid?
4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid has a molecular weight of 253.68 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 90219687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).