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

C17H13Cl2N5O — CID 135457851

IUPAC(5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C17H13Cl2N5O/c18-9-3-4-11-10(8-9)14-12(5-7-21-17(25)15(14)22-11)23-24-13-2-1-6-20-16(13)19/h1-4,6,8,22,24H,5,7H2,(H,21,25)/b23-12+
InChIKeyWAWDNROIUWNCQG-FSJBWODESA-N
MW374.23 g/mol
LogP3.82
Rot. Bonds2

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

(5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 135457851) has the molecular formula C17H13Cl2N5O and a molecular weight of 374.23 g/mol. Its IUPAC name is (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name(5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID135457851
Molecular FormulaC17H13Cl2N5O
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name(5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C17H13Cl2N5O/c18-9-3-4-11-10(8-9)14-12(5-7-21-17(25)15(14)22-11)23-24-13-2-1-6-20-16(13)19/h1-4,6,8,22,24H,5,7H2,(H,21,25)/b23-12+
InChIKeyWAWDNROIUWNCQG-FSJBWODESA-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene)isonicotinohydrazide
CID 135501782
Gsk983
CID 11416123
Hymenialdisine, 28z
CID 135442649
Hymenialdisine, 28t
CID 135454807
Hymenialdisine, 28w
CID 135457810
Hymenialdisine, 28ag
CID 135457874
Hymenialdisine, 28ac
CID 135499839
(5-chloro-1H-indol-2-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 4975679
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-6-chloro-
CID 197964
Gsk984
CID 11472829
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135453331
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-(2-(pyridin-3-yl)-ethyl)-1H-pyrrole-2-carboxamide
CID 135523940

Frequently Asked Questions

What is the IUPAC name of (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 135457851) is (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.
What is the SMILES notation for (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is O=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is WAWDNROIUWNCQG-FSJBWODESA-N. The full InChI is InChI=1S/C17H13Cl2N5O/c18-9-3-4-11-10(8-9)14-12(5-7-21-17(25)15(14)22-11)23-24-13-2-1-6-20-16(13)19/h1-4,6,8,22,24H,5,7H2,(H,21,25)/b23-12+.
What are the key properties of (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
(5E)-7-chloro-5-[(2-chloro-3-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-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 135457851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).