2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid

C14H13N3O3 — CID 107916575

IUPAC2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ccc2ccc(C#N)cc21)C(=O)O
InChIInChI=1S/C14H13N3O3/c1-9(18)16-12(14(19)20)8-17-5-4-11-3-2-10(7-15)6-13(11)17/h2-6,12H,8H2,1H3,(H,16,18)(H,19,20)
InChIKeyCCDKFSOYBJVCGZ-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.10
Rot. Bonds4

About 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid

2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid (PubChem CID 107916575) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid
PubChem CID107916575
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ccc2ccc(C#N)cc21)C(=O)O
InChIInChI=1S/C14H13N3O3/c1-9(18)16-12(14(19)20)8-17-5-4-11-3-2-10(7-15)6-13(11)17/h2-6,12H,8H2,1H3,(H,16,18)(H,19,20)
InChIKeyCCDKFSOYBJVCGZ-UHFFFAOYSA-N
XLogP1.10
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(5-chloroindol-1-yl)propanoic acid
CID 64581311
1-(2-ethylbutyl)indole-6-carbonitrile
CID 114015638
1-(3-methyl-2-oxobutyl)indole-6-carbonitrile
CID 107916815
ethanol;1-ethylindole-6-carbonitrile
CID 143239367
1-(2-oxopentyl)indole-6-carbonitrile
CID 107916852
3-(5-cyanoindol-1-yl)-2-methylpropanamide
CID 107920443
2-(6-cyanoindol-1-yl)-N-ethyl-N-methylacetamide
CID 114015633
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875
cobalt;1-ethylindole-6-carbonitrile
CID 58657427
1-(3-hydroxypropyl)indole-6-carbonitrile
CID 15490884
hydrazinyl 3-(6-cyanoindol-1-yl)propanoate
CID 107917655
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid (CID 107916575) is 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid is CC(=O)NC(Cn1ccc2ccc(C#N)cc21)C(=O)O.
What is the InChIKey of 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid?
The InChIKey is CCDKFSOYBJVCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9(18)16-12(14(19)20)8-17-5-4-11-3-2-10(7-15)6-13(11)17/h2-6,12H,8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid?
2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid is sourced from PubChem (CID 107916575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).