3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one

C17H19N3O — CID 23245507

IUPAC3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one
SMILESC=C(Cn1ccnc1)CC1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H19N3O/c1-13(11-20-9-8-18-12-20)10-17(2)14-6-4-5-7-15(14)19(3)16(17)21/h4-9,12H,1,10-11H2,2-3H3
InChIKeyUMMMYJHPRQDESC-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.76
Rot. Bonds4

About 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one

3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one (PubChem CID 23245507) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one.

Molecular Properties

Compound Name3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one
PubChem CID23245507
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one
SMILESC=C(Cn1ccnc1)CC1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H19N3O/c1-13(11-20-9-8-18-12-20)10-17(2)14-6-4-5-7-15(14)19(3)16(17)21/h4-9,12H,1,10-11H2,2-3H3
InChIKeyUMMMYJHPRQDESC-UHFFFAOYSA-N
XLogP2.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(8-Imidazol-1-yl-octyl)-isoindole-1,3-dione
CID 13580028
2-(10-Imidazol-1-yl-decyl)-isoindole-1,3-dione
CID 13588977
2-(Biphenyl-4-Yl)-8-[(1-Methyl-1h-Imidazol-2-Yl)methyl]-2,8-Diazaspiro[4.5]decan-1-One
CID 71748680
2-(6-Imidazol-1-yl-hexyl)-isoindole-1,3-dione
CID 13580026
1'-[(1-Methylimidazol-2-yl)methyl]-1-naphthalen-2-ylspiro[indole-3,4'-piperidine]-2-one
CID 25173339
1-(3,4-Dimethylphenyl)-1'-[(1-methylimidazol-2-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 25173666
1'-[(1-Methylimidazol-2-yl)methyl]-1-(6-pyrrol-1-yl-3-pyridinyl)spiro[indole-3,4'-piperidine]-2-one
CID 25173747
1'-[(1-Methylimidazol-2-yl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one
CID 44462748
8-Imidazol-1-yl-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
CID 44479646
6-(1-Imidazol-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479884
6-[Imidazol-1-yl(phenyl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255346
6-[(3-Fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255349

Frequently Asked Questions

What is the IUPAC name of 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one?
The IUPAC name of 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one (CID 23245507) is 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one.
What is the SMILES notation for 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one?
The canonical SMILES for 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one is C=C(Cn1ccnc1)CC1(C)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one?
The InChIKey is UMMMYJHPRQDESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13(11-20-9-8-18-12-20)10-17(2)14-6-4-5-7-15(14)19(3)16(17)21/h4-9,12H,1,10-11H2,2-3H3.
What are the key properties of 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one?
3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one has a molecular weight of 281.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(imidazol-1-ylmethyl)prop-2-enyl]-1,3-dimethylindol-2-one is sourced from PubChem (CID 23245507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).