5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one

C20H17N3O2 — CID 144862097

IUPAC5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
SMILESC=C(OC)c1cccc(C2=NCC(=O)Nc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C20H17N3O2/c1-12(25-2)13-6-5-7-14(10-13)18-20-19(23-17(24)11-21-18)15-8-3-4-9-16(15)22-20/h3-10,22H,1,11H2,2H3,(H,23,24)
InChIKeySELYJUBMPDUEQX-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.57
Rot. Bonds3

About 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one

5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one (PubChem CID 144862097) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one.

Molecular Properties

Compound Name5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
PubChem CID144862097
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
SMILESC=C(OC)c1cccc(C2=NCC(=O)Nc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C20H17N3O2/c1-12(25-2)13-6-5-7-14(10-13)18-20-19(23-17(24)11-21-18)15-8-3-4-9-16(15)22-20/h3-10,22H,1,11H2,2H3,(H,23,24)
InChIKeySELYJUBMPDUEQX-UHFFFAOYSA-N
XLogP3.57
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-oxo-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-5-yl)phenyl]benzamide
CID 118141615
5-[3-(2H-tetrazol-5-yl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 136927862
5-(2-fluorophenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 118155746
5-(2-fluorophenyl)-9-methyl-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 118155764
9-chloro-5-(2-fluoro-3-methoxyphenyl)-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one;ethane
CID 144862133
5-[(2Z)-2-ethenylpenta-2,4-dienyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one
CID 144862136
5-[3-(dimethylamino)phenyl]-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one
CID 25017194
3,4,5,7-tetrahydro-1H-[1,5]diazocino[3,2-b]indole-2,6-dione
CID 170859462
5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol
CID 123857882
methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate
CID 71517933
7,9-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275338
3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one
CID 123349936

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The IUPAC name of 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one (CID 144862097) is 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one.
What is the SMILES notation for 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The canonical SMILES for 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one is C=C(OC)c1cccc(C2=NCC(=O)Nc3c2[nH]c2ccccc32)c1.
What is the InChIKey of 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
The InChIKey is SELYJUBMPDUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-12(25-2)13-6-5-7-14(10-13)18-20-19(23-17(24)11-21-18)15-8-3-4-9-16(15)22-20/h3-10,22H,1,11H2,2H3,(H,23,24).
What are the key properties of 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one?
5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one has a molecular weight of 331.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methoxyethenyl)phenyl]-3,6-dihydro-1H-[1,4]diazepino[6,5-b]indol-2-one is sourced from PubChem (CID 144862097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).