2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid

C13H16ClNO2 — CID 117200003

IUPAC2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCN1CC(C(C)(C)C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C13H16ClNO2/c1-13(2,12(16)17)8-7-15(3)10-6-4-5-9(14)11(8)10/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyRMYLNXBPJDJRPX-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.98
Rot. Bonds2

About 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid

2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (PubChem CID 117200003) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
PubChem CID117200003
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCN1CC(C(C)(C)C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C13H16ClNO2/c1-13(2,12(16)17)8-7-15(3)10-6-4-5-9(14)11(8)10/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyRMYLNXBPJDJRPX-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)ethanone
CID 117199908
1-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)propan-2-one
CID 117199896
3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117200014
4-hydroxy-1-methyl-2,3-dihydroindole-3-carboxylic acid
CID 117200421
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117200176
2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83199117
1-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-N-methylethanamine
CID 117199954
2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
CID 117199357
3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19579691
4-(2,6-dichlorophenyl)-1-methylpyrrolidin-2-one
CID 22759477
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
2-[1-(cyclopropylmethyl)-2,3-dihydroindol-3-yl]-2-methylpropanoic acid
CID 117118770

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (CID 117200003) is 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is CN1CC(C(C)(C)C(=O)O)c2c(Cl)cccc21.
What is the InChIKey of 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The InChIKey is RMYLNXBPJDJRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2,12(16)17)8-7-15(3)10-6-4-5-9(14)11(8)10/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid has a molecular weight of 253.73 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117200003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).