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

C17H13Cl2N5O — CID 135454853

IUPAC(5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2ccc(Cl)cn2)c2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C17H13Cl2N5O/c18-9-1-3-12-11(7-9)15-13(5-6-20-17(25)16(15)22-12)23-24-14-4-2-10(19)8-21-14/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24)/b23-13+
InChIKeyGKKOPJWJAYUMNF-YDZHTSKRSA-N
MW374.23 g/mol
LogP3.82
Rot. Bonds2

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

(5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 135454853) has the molecular formula C17H13Cl2N5O and a molecular weight of 374.23 g/mol. Its IUPAC name is (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name(5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID135454853
Molecular FormulaC17H13Cl2N5O
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name(5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2ccc(Cl)cn2)c2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C17H13Cl2N5O/c18-9-1-3-12-11(7-9)15-13(5-6-20-17(25)16(15)22-12)23-24-14-4-2-10(19)8-21-14/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24)/b23-13+
InChIKeyGKKOPJWJAYUMNF-YDZHTSKRSA-N
XLogP3.82
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.82
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 135454853) is (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is O=C1NCC/C(=N\Nc2ccc(Cl)cn2)c2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is GKKOPJWJAYUMNF-YDZHTSKRSA-N. The full InChI is InChI=1S/C17H13Cl2N5O/c18-9-1-3-12-11(7-9)15-13(5-6-20-17(25)16(15)22-12)23-24-14-4-2-10(19)8-21-14/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24)/b23-13+.
What are the key properties of (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
(5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one has a molecular weight of 374.23 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-chloro-5-[(5-chloro-2-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 135454853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).