6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid

C12H12ClNO3 — CID 90083235

IUPAC6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1CCCO
InChIInChI=1S/C12H12ClNO3/c13-7-3-4-8-9(2-1-5-15)11(12(16)17)14-10(8)6-7/h3-4,6,14-15H,1-2,5H2,(H,16,17)
InChIKeyKMCFKGFGQOUQMH-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.44
Rot. Bonds4

About 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid

6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 90083235) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
PubChem CID90083235
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)ccc2c1CCCO
InChIInChI=1S/C12H12ClNO3/c13-7-3-4-8-9(2-1-5-15)11(12(16)17)14-10(8)6-7/h3-4,6,14-15H,1-2,5H2,(H,16,17)
InChIKeyKMCFKGFGQOUQMH-UHFFFAOYSA-N
XLogP2.44
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 82243483
7-chloro-3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid
CID 115043325
6-chloro-3-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 10469448
6-chloro-N-ethyl-3-methyl-N-phenyl-1H-indole-2-carboxamide
CID 113205333
7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
CID 158742788
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208728
5-chloro-3-fluoro-1H-indole-2-carboxylic acid
CID 22934792
2-(6-chloro-2-methyl-1H-indol-3-yl)ethanamine
CID 28806617
3-(6-chloro-1H-indol-2-yl)propan-1-ol
CID 119085344
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
N-[(2-benzoyl-6-chloro-1H-indol-3-yl)methyl]acetamide
CID 174434623

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid (CID 90083235) is 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(Cl)ccc2c1CCCO.
What is the InChIKey of 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is KMCFKGFGQOUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-7-3-4-8-9(2-1-5-15)11(12(16)17)14-10(8)6-7/h3-4,6,14-15H,1-2,5H2,(H,16,17).
What are the key properties of 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid?
6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 253.68 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 90083235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).