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

C14H18N2O3 — CID 80565125

IUPAC1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCNCCCC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O3/c1-15-8-4-7-13(17)16-9-11(14(18)19)10-5-2-3-6-12(10)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H,18,19)
InChIKeyMVWYURSDRGAUIF-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.20
Rot. Bonds5

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

1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565125) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565125
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCNCCCC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O3/c1-15-8-4-7-13(17)16-9-11(14(18)19)10-5-2-3-6-12(10)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H,18,19)
InChIKeyMVWYURSDRGAUIF-UHFFFAOYSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 80565125) is 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid is CNCCCC(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is MVWYURSDRGAUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15-8-4-7-13(17)16-9-11(14(18)19)10-5-2-3-6-12(10)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H,18,19).
What are the key properties of 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).