[(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea

C13H13N5O2 — CID 136501195

IUPAC[(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea
SMILESNC(=O)NN=C1CCNC(=O)c2[nH]c3ccccc3c21
InChIInChI=1S/C13H13N5O2/c14-13(20)18-17-9-5-6-15-12(19)11-10(9)7-3-1-2-4-8(7)16-11/h1-4,16H,5-6H2,(H,15,19)(H3,14,18,20)
InChIKeyKFZMBZKFCOVSHG-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.67
Rot. Bonds1

About [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea

[(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea (PubChem CID 136501195) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea.

Molecular Properties

Compound Name[(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea
PubChem CID136501195
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name[(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea
SMILESNC(=O)NN=C1CCNC(=O)c2[nH]c3ccccc3c21
InChIInChI=1S/C13H13N5O2/c14-13(20)18-17-9-5-6-15-12(19)11-10(9)7-3-1-2-4-8(7)16-11/h1-4,16H,5-6H2,(H,15,19)(H3,14,18,20)
InChIKeyKFZMBZKFCOVSHG-UHFFFAOYSA-N
XLogP0.67
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136657234
7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136653094
(2E)-N-(4-aminocyclohexyl)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
CID 11210348
(2Z)-2-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)-N-(2-sulfamoylphenyl)acetamide
CID 68638586
(5E)-1-oxo-N-pyridin-3-yl-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indole-7-carboxamide
CID 135873830
3,4,5,7-tetrahydro-1H-[1,5]diazocino[3,2-b]indole-2,6-dione
CID 170859462
5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136644792
(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)acetamide
CID 70891464
7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136607368
N-[(E)-2,3,4,9-tetrahydrocarbazol-1-ylideneamino]pyridine-4-carboxamide
CID 135625915
(2Z)-2-(2,3,4,9-tetrahydropyrido[3,4-b]indol-1-ylidene)propanamide
CID 24852329
6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione
CID 91903097

Frequently Asked Questions

What is the IUPAC name of [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea?
The IUPAC name of [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea (CID 136501195) is [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea.
What is the SMILES notation for [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea?
The canonical SMILES for [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea is NC(=O)NN=C1CCNC(=O)c2[nH]c3ccccc3c21.
What is the InChIKey of [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea?
The InChIKey is KFZMBZKFCOVSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-13(20)18-17-9-5-6-15-12(19)11-10(9)7-3-1-2-4-8(7)16-11/h1-4,16H,5-6H2,(H,15,19)(H3,14,18,20).
What are the key properties of [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea?
[(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea has a molecular weight of 271.28 g/mol, XLogP of 0.67, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)amino]urea is sourced from PubChem (CID 136501195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).