2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile

C17H14N4 — CID 126381062

IUPAC2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile
SMILESN#CCn1cc(/C=N\Nc2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N4/c18-10-11-21-13-14(16-8-4-5-9-17(16)21)12-19-20-15-6-2-1-3-7-15/h1-9,12-13,20H,11H2/b19-12-
InChIKeyYIMQWKLAETUMAQ-UNOMPAQXSA-N
MW274.33 g/mol
LogP3.61
Rot. Bonds4

About 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile

2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile (PubChem CID 126381062) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile
PubChem CID126381062
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile
SMILESN#CCn1cc(/C=N\Nc2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N4/c18-10-11-21-13-14(16-8-4-5-9-17(16)21)12-19-20-15-6-2-1-3-7-15/h1-9,12-13,20H,11H2/b19-12-
InChIKeyYIMQWKLAETUMAQ-UNOMPAQXSA-N
XLogP3.61
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', '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-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3429535
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443
N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide
CID 9058755
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3983888
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
methyl 5-[[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396680
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 4266153
5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide
CID 3902077
4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 3701627
2-cyano-N-[(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 962771
2-phenyl-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126364361
5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376065

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile (CID 126381062) is 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile is N#CCn1cc(/C=N\Nc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile?
The InChIKey is YIMQWKLAETUMAQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H14N4/c18-10-11-21-13-14(16-8-4-5-9-17(16)21)12-19-20-15-6-2-1-3-7-15/h1-9,12-13,20H,11H2/b19-12-.
What are the key properties of 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile?
2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 126381062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).