4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid

C13H16N2O3 — CID 80565766

IUPAC4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)C1CNc2ccccc21
InChIInChI=1S/C13H16N2O3/c16-12(17)6-3-7-14-13(18)10-8-15-11-5-2-1-4-9(10)11/h1-2,4-5,10,15H,3,6-8H2,(H,14,18)(H,16,17)
InChIKeyQUOAFJYHENPVFA-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.18
Rot. Bonds5

About 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid

4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid (PubChem CID 80565766) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid
PubChem CID80565766
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)C1CNc2ccccc21
InChIInChI=1S/C13H16N2O3/c16-12(17)6-3-7-14-13(18)10-8-15-11-5-2-1-4-9(10)11/h1-2,4-5,10,15H,3,6-8H2,(H,14,18)(H,16,17)
InChIKeyQUOAFJYHENPVFA-UHFFFAOYSA-N
XLogP1.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-2,3-dihydro-1H-indole-3-carboxamide
CID 80565289
4-(2,3-dihydro-1H-indole-3-carbonylamino)-2-methylbutanoic acid
CID 80567354
N-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 80563456
4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methylbutanoic acid
CID 81072234
N-(2,2-difluoroethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 115406896
N-[2-[cyclopentyl(methyl)amino]ethyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 80563493
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 80566305
N-[(2-methylcyclopropyl)methyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 113463842
N-(cyclohexylmethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566002
N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566085
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80567229
N-(3-hydroxycyclobutyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80567154

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid (CID 80565766) is 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid is O=C(O)CCCNC(=O)C1CNc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid?
The InChIKey is QUOAFJYHENPVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(17)6-3-7-14-13(18)10-8-15-11-5-2-1-4-9(10)11/h1-2,4-5,10,15H,3,6-8H2,(H,14,18)(H,16,17).
What are the key properties of 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid?
4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indole-3-carbonylamino)butanoic acid is sourced from PubChem (CID 80565766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).