3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid

C13H13FN2O3 — CID 110834896

IUPAC3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C13H13FN2O3/c1-16(5-4-12(17)18)13(19)11-7-8-6-9(14)2-3-10(8)15-11/h2-3,6-7,15H,4-5H2,1H3,(H,17,18)
InChIKeyFFVISPKSNQGNMG-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.85
Rot. Bonds4

About 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid

3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid (PubChem CID 110834896) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid
PubChem CID110834896
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C13H13FN2O3/c1-16(5-4-12(17)18)13(19)11-7-8-6-9(14)2-3-10(8)15-11/h2-3,6-7,15H,4-5H2,1H3,(H,17,18)
InChIKeyFFVISPKSNQGNMG-UHFFFAOYSA-N
XLogP1.85
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-5-fluoro-N-methyl-1H-indole-2-carboxamide
CID 17019825
2-[(5-fluoro-1H-indole-2-carbonyl)-propylamino]acetic acid
CID 119205230
3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid
CID 170886871
methyl 4-[[(5-fluoro-1H-indole-2-carbonyl)-methylamino]methyl]benzoate
CID 37411683
5-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-indole-2-carboxamide
CID 118708590
5-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1H-indole-2-carboxamide
CID 38769661
2-[(5-hydroxy-1H-indole-2-carbonyl)-methylamino]acetic acid
CID 110835789
3-[methyl-(4-oxo-1H-quinoline-2-carbonyl)amino]propanoic acid
CID 60989084
1-(5-fluoro-1H-indol-2-yl)-2-(methylamino)ethanone
CID 82396041
N-benzyl-5-fluoro-1H-indole-2-carboxamide;ethane
CID 144936015
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-5-methoxy-N-methyl-1H-indole-2-carboxamide
CID 90649915
1-(5-fluoro-1H-indol-2-yl)-2-hydroxyethanone
CID 146281441

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid (CID 110834896) is 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is FFVISPKSNQGNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-16(5-4-12(17)18)13(19)11-7-8-6-9(14)2-3-10(8)15-11/h2-3,6-7,15H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid?
3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 264.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 110834896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).