1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid

C16H21NO4 — CID 120691226

IUPAC1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCCCCOC(C)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C16H21NO4/c1-3-4-9-21-11(2)15(18)17-10-13(16(19)20)12-7-5-6-8-14(12)17/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyMIPBZRVUNCRKJS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.41
Rot. Bonds6

About 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid

1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691226) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691226
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCCCCOC(C)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C16H21NO4/c1-3-4-9-21-11(2)15(18)17-10-13(16(19)20)12-7-5-6-8-14(12)17/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyMIPBZRVUNCRKJS-UHFFFAOYSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(2R)-2-phenylmethoxypropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 125140823
1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564963
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-(5-amino-2-methylpentanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 115867162
1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80566149
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
1-[2-(3-methylphenoxy)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120977558
1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691427
1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid (CID 120691226) is 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid is CCCCOC(C)C(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is MIPBZRVUNCRKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-4-9-21-11(2)15(18)17-10-13(16(19)20)12-7-5-6-8-14(12)17/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid?
1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).