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

C18H13ClF3N5O — CID 136607368

IUPAC7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCCC(=NNc2ccc(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)
InChIKeyIOOSJTXJIHIVRD-UHFFFAOYSA-N
MW407.78 g/mol
LogP4.18
Rot. Bonds2

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

7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (PubChem CID 136607368) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is 7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
PubChem CID136607368
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC Name7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
SMILESO=C1NCCC(=NNc2ccc(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)
InChIKeyIOOSJTXJIHIVRD-UHFFFAOYSA-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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Related Compounds

5-[(5-chloro-2-pyridinyl)hydrazinylidene]-7-fluoro-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136644792
7-bromo-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
CID 136653094
(5E)-1-oxo-N-pyridin-3-yl-5-(pyridin-2-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indole-7-carboxamide
CID 135873830
7-chloro-5-[2-(5-nitro-2-pyridinyl)hydrazinyl]-3,10-dihydro-2H-azepino[3,4-b]indol-1-one
CID 90715970
N-[(Z)-(3-chlorophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 6162877
N-[(7-chloro-3,4-dihydro-2H-cyclopenta[b]indol-1-ylidene)amino]-1-(4,5-dihydro-1H-imidazol-2-yl)methanamine
CID 173213702
7-chloro-5-(2-pyridin-3-ylhydrazinyl)-3,10-dihydro-2H-azepino[3,4-b]indol-1-one
CID 90694727
(1E)-7-chloro-1-hydroxyimino-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
CID 135578239
N-[(E)-1-(3-chlorophenyl)propylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 46799583
3,5-dichloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
CID 44586063
N-piperidin-4-yl-5-(trifluoromethyl)pyridin-2-amine;trihydrochloride
CID 86276661
5-chloro-3-phenyl-2-(trifluoromethyl)-1H-indole
CID 1472079

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The IUPAC name of 7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one (CID 136607368) is 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 7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The canonical SMILES for 7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is O=C1NCCC(=NNc2ccc(C(F)(F)F)cn2)c2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
The InChIKey is IOOSJTXJIHIVRD-UHFFFAOYSA-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).
What are the key properties of 7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one?
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 7-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one is sourced from PubChem (CID 136607368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).