7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one

C17H14BrN5O — CID 136653094

IUPAC7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCCC(=NNc2ccccn2)c2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C17H14BrN5O/c18-10-4-5-12-11(9-10)15-13(6-8-20-17(24)16(15)21-12)22-23-14-3-1-2-7-19-14/h1-5,7,9,21H,6,8H2,(H,19,23)(H,20,24)
InChIKeyVZPARCWZOQHETM-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.28
Rot. Bonds2

About 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one

7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 136653094) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID136653094
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCCC(=NNc2ccccn2)c2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C17H14BrN5O/c18-10-4-5-12-11(9-10)15-13(6-8-20-17(24)16(15)21-12)22-23-14-3-1-2-7-19-14/h1-5,7,9,21H,6,8H2,(H,19,23)(H,20,24)
InChIKeyVZPARCWZOQHETM-UHFFFAOYSA-N
XLogP3.28
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one with MolForge

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Related Compounds

5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136657234
(5E)-1-oxo-N-pyridin-3-yl-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indole-7-carboxamide
CID 135873830
7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136607368
6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
CID 905008
[(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea
CID 136501195
1,5-dioxo-N-pyridin-3-yl-2,3,4,10-tetrahydroazepino[3,4-b]indole-7-carboxamide;N-(methylideneamino)pyridin-2-amine;1-oxo-N-pyridin-3-yl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole-7-carboxamide;pyridin-2-ylhydrazine
CID 159389333
N-(cyclobutylideneamino)pyridin-2-amine
CID 130692058
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione
CID 91903097
3,4,5,7-tetrahydro-1H-[1,5]diazocino[3,2-b]indole-2,6-dione
CID 170859462
(3Z)-3-[(4-bromophenyl)hydrazinylidene]piperidin-2-one;ethane
CID 143961711
(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
CID 70891464

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 136653094) is 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is O=C1NCCC(=NNc2ccccn2)c2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is VZPARCWZOQHETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O/c18-10-4-5-12-11(9-10)15-13(6-8-20-17(24)16(15)21-12)22-23-14-3-1-2-7-19-14/h1-5,7,9,21H,6,8H2,(H,19,23)(H,20,24).
What are the key properties of 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one has a molecular weight of 384.24 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 136653094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).