1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid

C20H21NO3 — CID 120691335

IUPAC1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCc1ccccc1C(C)CC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-13-7-3-4-8-15(13)14(2)11-19(22)21-12-17(20(23)24)16-9-5-6-10-18(16)21/h3-10,14,17H,11-12H2,1-2H3,(H,23,24)
InChIKeyXGKZDWPVHIXDFZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.70
Rot. Bonds4

About 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691335) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691335
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCc1ccccc1C(C)CC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-13-7-3-4-8-15(13)14(2)11-19(22)21-12-17(20(23)24)16-9-5-6-10-18(16)21/h3-10,14,17H,11-12H2,1-2H3,(H,23,24)
InChIKeyXGKZDWPVHIXDFZ-UHFFFAOYSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691427
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565160
(3S)-1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574107
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124589406
1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
CID 119564314
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-(5-amino-2-methylpentanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 115867162
1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564963

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691335) is 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid is Cc1ccccc1C(C)CC(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is XGKZDWPVHIXDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-7-3-4-8-15(13)14(2)11-19(22)21-12-17(20(23)24)16-9-5-6-10-18(16)21/h3-10,14,17H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).