1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid

C15H16N2O3 — CID 80566967

IUPAC1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid
SMILESC#CCNC(=O)C(C)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C15H16N2O3/c1-3-8-16-14(18)10(2)17-12-7-5-4-6-11(12)9-13(17)15(19)20/h1,4-7,10,13H,8-9H2,2H3,(H,16,18)(H,19,20)
InChIKeyOQLDEEPZHXPHAV-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.64
Rot. Bonds4

About 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid

1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 80566967) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID80566967
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid
SMILESC#CCNC(=O)C(C)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C15H16N2O3/c1-3-8-16-14(18)10(2)17-12-7-5-4-6-11(12)9-13(17)15(19)20/h1,4-7,10,13H,8-9H2,2H3,(H,16,18)(H,19,20)
InChIKeyOQLDEEPZHXPHAV-UHFFFAOYSA-N
XLogP0.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid (CID 80566967) is 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid is C#CCNC(=O)C(C)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is OQLDEEPZHXPHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-8-16-14(18)10(2)17-12-7-5-4-6-11(12)9-13(17)15(19)20/h1,4-7,10,13H,8-9H2,2H3,(H,16,18)(H,19,20).
What are the key properties of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid?
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 80566967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).