(5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one

C18H16ClN5O2 — CID 135545408

IUPAC(5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESCOc1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)cn1
InChIInChI=1S/C18H16ClN5O2/c1-26-15-5-3-11(9-21-15)23-24-14-6-7-20-18(25)17-16(14)12-8-10(19)2-4-13(12)22-17/h2-5,8-9,22-23H,6-7H2,1H3,(H,20,25)/b24-14+
InChIKeyIJVQBVKTUUXGGS-ZVHZXABRSA-N
MW369.81 g/mol
LogP3.17
Rot. Bonds3

About (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one

(5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 135545408) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name(5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID135545408
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name(5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESCOc1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)cn1
InChIInChI=1S/C18H16ClN5O2/c1-26-15-5-3-11(9-21-15)23-24-14-6-7-20-18(25)17-16(14)12-8-10(19)2-4-13(12)22-17/h2-5,8-9,22-23H,6-7H2,1H3,(H,20,25)/b24-14+
InChIKeyIJVQBVKTUUXGGS-ZVHZXABRSA-N
XLogP3.17
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 135545408) is (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is COc1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)cn1.
What is the InChIKey of (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is IJVQBVKTUUXGGS-ZVHZXABRSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-26-15-5-3-11(9-21-15)23-24-14-6-7-20-18(25)17-16(14)12-8-10(19)2-4-13(12)22-17/h2-5,8-9,22-23H,6-7H2,1H3,(H,20,25)/b24-14+.
What are the key properties of (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
(5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one has a molecular weight of 369.81 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-chloro-5-[(6-methoxy-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 135545408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).