2-chloro-7-methyl-1-propylindole-3-carboxylic acid

C13H14ClNO2 — CID 82268650

IUPAC2-chloro-7-methyl-1-propylindole-3-carboxylic acid
SMILESCCCn1c(Cl)c(C(=O)O)c2cccc(C)c21
InChIInChI=1S/C13H14ClNO2/c1-3-7-15-11-8(2)5-4-6-9(11)10(12(15)14)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyCYCIFRITVZQCLT-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.71
Rot. Bonds3

About 2-chloro-7-methyl-1-propylindole-3-carboxylic acid

2-chloro-7-methyl-1-propylindole-3-carboxylic acid (PubChem CID 82268650) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-chloro-7-methyl-1-propylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-methyl-1-propylindole-3-carboxylic acid
PubChem CID82268650
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-chloro-7-methyl-1-propylindole-3-carboxylic acid
SMILESCCCn1c(Cl)c(C(=O)O)c2cccc(C)c21
InChIInChI=1S/C13H14ClNO2/c1-3-7-15-11-8(2)5-4-6-9(11)10(12(15)14)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyCYCIFRITVZQCLT-UHFFFAOYSA-N
XLogP3.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(2-methoxyethyl)-7-methylindole-3-carboxylic acid
CID 82268674
3,7-dimethyl-1-propylindole-2-carboxylic acid
CID 83969429
1-[2-chloro-1-(2-methoxyethyl)-7-methylindol-3-yl]ethanone
CID 82268678
2-chloro-7-methyl-1-propylindole-3-carbonitrile
CID 82268652
2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid
CID 82268967
2-chloro-5-fluoro-1-propylindole-3-carboxylic acid
CID 82268779
1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid
CID 165484673
1-(2-chloro-1-propylindol-3-yl)ethanone
CID 82268364
8-methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 53269520
1-(1-butyl-2-chloro-7-methoxyindol-3-yl)ethanone
CID 82269414
7-ethyl-1,2-dimethylindole-3-carboxylic acid
CID 82493307
1-(2,7-dichloro-1-methylindol-3-yl)ethanone
CID 82269332

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-1-propylindole-3-carboxylic acid?
The IUPAC name of 2-chloro-7-methyl-1-propylindole-3-carboxylic acid (CID 82268650) is 2-chloro-7-methyl-1-propylindole-3-carboxylic acid.
What is the SMILES notation for 2-chloro-7-methyl-1-propylindole-3-carboxylic acid?
The canonical SMILES for 2-chloro-7-methyl-1-propylindole-3-carboxylic acid is CCCn1c(Cl)c(C(=O)O)c2cccc(C)c21.
What is the InChIKey of 2-chloro-7-methyl-1-propylindole-3-carboxylic acid?
The InChIKey is CYCIFRITVZQCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-7-15-11-8(2)5-4-6-9(11)10(12(15)14)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-7-methyl-1-propylindole-3-carboxylic acid?
2-chloro-7-methyl-1-propylindole-3-carboxylic acid has a molecular weight of 251.71 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-1-propylindole-3-carboxylic acid is sourced from PubChem (CID 82268650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).