1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid

C20H21NO4 — CID 120691427

IUPAC1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOc1ccc(C(C)CC(=O)N2CC(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C20H21NO4/c1-13(14-7-9-15(25-2)10-8-14)11-19(22)21-12-17(20(23)24)16-5-3-4-6-18(16)21/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)
InChIKeyYAPFYEJWMSZWLQ-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.40
Rot. Bonds5

About 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691427) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691427
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOc1ccc(C(C)CC(=O)N2CC(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C20H21NO4/c1-13(14-7-9-15(25-2)10-8-14)11-19(22)21-12-17(20(23)24)16-5-3-4-6-18(16)21/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)
InChIKeyYAPFYEJWMSZWLQ-UHFFFAOYSA-N
XLogP3.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-[3-(2-methylphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691335
(3S)-1-[3-(3-methoxyphenyl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609743
1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110297247
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
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-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691226
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565125

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691427) is 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid is COc1ccc(C(C)CC(=O)N2CC(C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is YAPFYEJWMSZWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(14-7-9-15(25-2)10-8-14)11-19(22)21-12-17(20(23)24)16-5-3-4-6-18(16)21/h3-10,13,17H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).