(3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one

C15H14N4O2 — CID 148641842

IUPAC(3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one
SMILESCC(=O)/C=C1\C(=O)N(CCn2cncn2)c2ccccc21
InChIInChI=1S/C15H14N4O2/c1-11(20)8-13-12-4-2-3-5-14(12)19(15(13)21)7-6-18-10-16-9-17-18/h2-5,8-10H,6-7H2,1H3/b13-8-
InChIKeyNKEGPENZUWLOLH-JYRVWZFOSA-N
MW282.30 g/mol
LogP1.30
Rot. Bonds4

About (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one

(3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one (PubChem CID 148641842) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one
PubChem CID148641842
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name(3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one
SMILESCC(=O)/C=C1\C(=O)N(CCn2cncn2)c2ccccc21
InChIInChI=1S/C15H14N4O2/c1-11(20)8-13-12-4-2-3-5-14(12)19(15(13)21)7-6-18-10-16-9-17-18/h2-5,8-10H,6-7H2,1H3/b13-8-
InChIKeyNKEGPENZUWLOLH-JYRVWZFOSA-N
XLogP1.30
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one?
The IUPAC name of (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one (CID 148641842) is (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one.
What is the SMILES notation for (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one?
The canonical SMILES for (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one is CC(=O)/C=C1\C(=O)N(CCn2cncn2)c2ccccc21.
What is the InChIKey of (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one?
The InChIKey is NKEGPENZUWLOLH-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-11(20)8-13-12-4-2-3-5-14(12)19(15(13)21)7-6-18-10-16-9-17-18/h2-5,8-10H,6-7H2,1H3/b13-8-.
What are the key properties of (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one?
(3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one has a molecular weight of 282.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-oxopropylidene)-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one is sourced from PubChem (CID 148641842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).