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

C18H13ClF3N5O — CID 135457874

IUPAC(5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2ccc(C(F)(F)F)cn2)c2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C18H13ClF3N5O/c19-10-2-3-12-11(7-10)15-13(5-6-23-17(28)16(15)25-12)26-27-14-4-1-9(8-24-14)18(20,21)22/h1-4,7-8,25H,5-6H2,(H,23,28)(H,24,27)/b26-13+
InChIKeyIOOSJTXJIHIVRD-LGJNPRDNSA-N
MW407.78 g/mol
LogP4.18
Rot. Bonds2

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

(5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 135457874) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is (5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name(5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID135457874
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC Name(5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCC/C(=N\Nc2ccc(C(F)(F)F)cn2)c2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C18H13ClF3N5O/c19-10-2-3-12-11(7-10)15-13(5-6-23-17(28)16(15)25-12)26-27-14-4-1-9(8-24-14)18(20,21)22/h1-4,7-8,25H,5-6H2,(H,23,28)(H,24,27)/b26-13+
InChIKeyIOOSJTXJIHIVRD-LGJNPRDNSA-N
XLogP4.18
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.18
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-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of (5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 135457874) is (5E)-7-chloro-5-[[5-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for (5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is O=C1NCC/C(=N\Nc2ccc(C(F)(F)F)cn2)c2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of (5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is IOOSJTXJIHIVRD-LGJNPRDNSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c19-10-2-3-12-11(7-10)15-13(5-6-23-17(28)16(15)25-12)26-27-14-4-1-9(8-24-14)18(20,21)22/h1-4,7-8,25H,5-6H2,(H,23,28)(H,24,27)/b26-13+.
What are the key properties of (5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
(5E)-7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one has a molecular weight of 407.78 g/mol, XLogP of 4.18, 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-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 135457874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).