1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

C13H15N5O — CID 114455814

IUPAC1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCc2cccc(N)c21)n1cncn1
InChIInChI=1S/C13H15N5O/c1-9(18-8-15-7-16-18)13(19)17-6-5-10-3-2-4-11(14)12(10)17/h2-4,7-9H,5-6,14H2,1H3
InChIKeyJVYQFKUMYKMYRM-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.01
Rot. Bonds2

About 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 114455814) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID114455814
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCc2cccc(N)c21)n1cncn1
InChIInChI=1S/C13H15N5O/c1-9(18-8-15-7-16-18)13(19)17-6-5-10-3-2-4-11(14)12(10)17/h2-4,7-9H,5-6,14H2,1H3
InChIKeyJVYQFKUMYKMYRM-UHFFFAOYSA-N
XLogP1.01
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 114455814) is 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1CCc2cccc(N)c21)n1cncn1.
What is the InChIKey of 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is JVYQFKUMYKMYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-9(18-8-15-7-16-18)13(19)17-6-5-10-3-2-4-11(14)12(10)17/h2-4,7-9H,5-6,14H2,1H3.
What are the key properties of 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 257.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 114455814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).