2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid

C13H14ClNO2 — CID 82268967

IUPAC2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid
SMILESCCn1c(Cl)c(C(=O)O)c2ccc(C)c(C)c21
InChIInChI=1S/C13H14ClNO2/c1-4-15-11-8(3)7(2)5-6-9(11)10(12(15)14)13(16)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyQCAGCONMUQMMGI-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.63
Rot. Bonds2

About 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid

2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid (PubChem CID 82268967) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid
PubChem CID82268967
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid
SMILESCCn1c(Cl)c(C(=O)O)c2ccc(C)c(C)c21
InChIInChI=1S/C13H14ClNO2/c1-4-15-11-8(3)7(2)5-6-9(11)10(12(15)14)13(16)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyQCAGCONMUQMMGI-UHFFFAOYSA-N
XLogP3.63
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-7-methyl-1-propylindole-3-carboxylic acid
CID 82268650
1-ethyl-3,6-dimethylindole-7-carboxylic acid
CID 83946322
2-chloro-1-(2-methoxyethyl)-7-methylindole-3-carboxylic acid
CID 82268674
1-ethyl-6,7-dimethylindole-2-carboxylic acid
CID 105470979
1-ethyl-3-formyl-2,6-dimethylindole-7-carboxylic acid
CID 83947324
1-ethyl-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
CID 83946318
1-[2,6-dichloro-7-methyl-1-(2-methylpropyl)indol-3-yl]ethanone
CID 82269459
3-(2-aminoethyl)-1-ethyl-6-methylindole-7-carboxylic acid
CID 83946328
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
1-(2-chloro-6,7-dimethyl-1-propylindol-3-yl)ethanol
CID 82268978
1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
CID 83964760
2-chloro-6,7-dimethyl-1-propylindole-3-carbonitrile
CID 82268977

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid?
The IUPAC name of 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid (CID 82268967) is 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid.
What is the SMILES notation for 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid?
The canonical SMILES for 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid is CCn1c(Cl)c(C(=O)O)c2ccc(C)c(C)c21.
What is the InChIKey of 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid?
The InChIKey is QCAGCONMUQMMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-4-15-11-8(3)7(2)5-6-9(11)10(12(15)14)13(16)17/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid?
2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid has a molecular weight of 251.71 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid is sourced from PubChem (CID 82268967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).