5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one

C18H17N3O — CID 144862136

IUPAC5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
SMILESC=C/C=C(\C=C)CC1=NCC(=O)Nc2c1[nH]c1ccccc21
InChIInChI=1S/C18H17N3O/c1-3-7-12(4-2)10-15-18-17(21-16(22)11-19-15)13-8-5-6-9-14(13)20-18/h3-9,20H,1-2,10-11H2,(H,21,22)/b12-7+
InChIKeyLBAHIOMDMRCTKZ-KPKJPENVSA-N
MW291.35 g/mol
LogP3.60
Rot. Bonds4

About 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one

5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one (PubChem CID 144862136) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one.

Molecular Properties

Compound Name5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
PubChem CID144862136
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
SMILESC=C/C=C(\C=C)CC1=NCC(=O)Nc2c1[nH]c1ccccc21
InChIInChI=1S/C18H17N3O/c1-3-7-12(4-2)10-15-18-17(21-16(22)11-19-15)13-8-5-6-9-14(13)20-18/h3-9,20H,1-2,10-11H2,(H,21,22)/b12-7+
InChIKeyLBAHIOMDMRCTKZ-KPKJPENVSA-N
XLogP3.60
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-fluorophenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 118155746
5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 144862097
5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 136927862
N-[3-(2-oxo-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-5-yl)phenyl]benzamide
CID 118141615
3,4,5,7-tetrahydro-1H-[1,5]diazocino[3,2-b]indole-2,6-dione
CID 170859462
5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 118155764
4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one
CID 118141639
9H-carbazole;prop-2-enamide
CID 174545742
9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane
CID 144862133
2-oxospiro[3,5-dihydro-1H-pyrido[3,2-b]indole-4,3'-cyclobutane]-1'-carboxylic acid
CID 50980852
4-prop-2-enyl-1H-quinolin-2-one
CID 66696786
9-chloro-5-(2-fluorophenyl)-2-methylidene-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indole
CID 144862106

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The IUPAC name of 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one (CID 144862136) is 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one.
What is the SMILES notation for 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The canonical SMILES for 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one is C=C/C=C(\C=C)CC1=NCC(=O)Nc2c1[nH]c1ccccc21.
What is the InChIKey of 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The InChIKey is LBAHIOMDMRCTKZ-KPKJPENVSA-N. The full InChI is InChI=1S/C18H17N3O/c1-3-7-12(4-2)10-15-18-17(21-16(22)11-19-15)13-8-5-6-9-14(13)20-18/h3-9,20H,1-2,10-11H2,(H,21,22)/b12-7+.
What are the key properties of 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one has a molecular weight of 291.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one is sourced from PubChem (CID 144862136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).