1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid

C15H14N2O3 — CID 43316546

IUPAC1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid
SMILESC#CCNC(=O)C(C)n1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C15H14N2O3/c1-3-8-16-14(18)10(2)17-9-7-11-12(15(19)20)5-4-6-13(11)17/h1,4-7,9-10H,8H2,2H3,(H,16,18)(H,19,20)
InChIKeyIFWIMCQQDDSGEA-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.65
Rot. Bonds4

About 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid

1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid (PubChem CID 43316546) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid
PubChem CID43316546
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid
SMILESC#CCNC(=O)C(C)n1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C15H14N2O3/c1-3-8-16-14(18)10(2)17-9-7-11-12(15(19)20)5-4-6-13(11)17/h1,4-7,9-10H,8H2,2H3,(H,16,18)(H,19,20)
InChIKeyIFWIMCQQDDSGEA-UHFFFAOYSA-N
XLogP1.65
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-cyanopropyl)indole-4-carboxylic acid
CID 115003069
1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
CID 113332225
2-(4-methylindol-1-yl)propanehydrazide
CID 63577949
1-aminoindole-4-carboxylic acid
CID 141215789
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
CID 104548683
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
1-tert-butylindole-4-carboxylic acid
CID 68840218
2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
CID 69325971
2-piperidin-1-yl-N-prop-2-ynylpropanamide
CID 130156837
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
N-[3-(dimethylamino)propyl]-1-propan-2-ylindole-4-carboxamide
CID 71702177

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid (CID 43316546) is 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid is C#CCNC(=O)C(C)n1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid?
The InChIKey is IFWIMCQQDDSGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-3-8-16-14(18)10(2)17-9-7-11-12(15(19)20)5-4-6-13(11)17/h1,4-7,9-10H,8H2,2H3,(H,16,18)(H,19,20).
What are the key properties of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid?
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]indole-4-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 1.65, 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]indole-4-carboxylic acid is sourced from PubChem (CID 43316546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).