2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid

C13H13ClFNO2 — CID 82268787

IUPAC2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid
SMILESCC(C)Cn1c(Cl)c(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2/c1-7(2)6-16-10-4-3-8(15)5-9(10)11(12(16)14)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyJCQZHOSNLSBKKS-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.79
Rot. Bonds3

About 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid

2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid (PubChem CID 82268787) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid
PubChem CID82268787
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid
SMILESCC(C)Cn1c(Cl)c(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C13H13ClFNO2/c1-7(2)6-16-10-4-3-8(15)5-9(10)11(12(16)14)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyJCQZHOSNLSBKKS-UHFFFAOYSA-N
XLogP3.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-fluoro-1-propylindole-3-carboxylic acid
CID 82268779
1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid
CID 82268795
1-[2-chloro-5-ethoxy-1-(2-methylpropyl)indol-3-yl]ethanone
CID 82268944
1-(2-chloro-5-fluoro-1-methylindol-3-yl)ethanone
CID 82268767
2-chloro-6-fluoro-1-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 151755048
3-chloro-5-fluoro-1-(2-methylpropyl)indazole
CID 105484197
2-chloro-5-fluoro-1-(2-methylpropyl)benzimidazole
CID 84791133
3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid
CID 82331977
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
1-(2,3-dihydroxypropyl)-6-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82249185
2-chloro-1-ethyl-5-fluoro-3-methylindole
CID 117127777
4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid
CID 70382229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid?
The IUPAC name of 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid (CID 82268787) is 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid is CC(C)Cn1c(Cl)c(C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid?
The InChIKey is JCQZHOSNLSBKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-7(2)6-16-10-4-3-8(15)5-9(10)11(12(16)14)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid?
2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid has a molecular weight of 269.70 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-1-(2-methylpropyl)indole-3-carboxylic acid is sourced from PubChem (CID 82268787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).