3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile

C22H23N5O — CID 9258983

IUPAC3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile
SMILESCCCN1C(=O)/C(=N/N=C\c2ccc(N(C)CCC#N)cc2)c2ccccc21
InChIInChI=1S/C22H23N5O/c1-3-14-27-20-8-5-4-7-19(20)21(22(27)28)25-24-16-17-9-11-18(12-10-17)26(2)15-6-13-23/h4-5,7-12,16H,3,6,14-15H2,1-2H3/b24-16-,25-21+
InChIKeyZWPIUPUZGKHSKG-TYVZZPLDSA-N
MW373.46 g/mol
LogP3.62
Rot. Bonds7

About 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile

3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile (PubChem CID 9258983) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile
PubChem CID9258983
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile
SMILESCCCN1C(=O)/C(=N/N=C\c2ccc(N(C)CCC#N)cc2)c2ccccc21
InChIInChI=1S/C22H23N5O/c1-3-14-27-20-8-5-4-7-19(20)21(22(27)28)25-24-16-17-9-11-18(12-10-17)26(2)15-6-13-23/h4-5,7-12,16H,3,6,14-15H2,1-2H3/b24-16-,25-21+
InChIKeyZWPIUPUZGKHSKG-TYVZZPLDSA-N
XLogP3.62
TPSA72.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_J(3)', '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

(3E)-1-propyl-3-[(Z)-pyridin-2-ylmethylidenehydrazinylidene]indol-2-one
CID 9460349
3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-methylanilino]propanenitrile
CID 5201952
(3E)-1-ethyl-3-[(Z)-(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]indol-2-one
CID 9122462
(3E)-1-methyl-3-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]indol-2-one
CID 9214035
(3Z)-3-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 9214007
1-benzyl-3-[(4-methoxyphenyl)methylidenehydrazinylidene]indol-2-one
CID 5116562
(3E)-3-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylidenehydrazinylidene]-1-propylindol-2-one
CID 9460537
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4077839
(3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one
CID 9122516
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile
CID 9042810
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026537

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile (CID 9258983) is 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile is CCCN1C(=O)/C(=N/N=C\c2ccc(N(C)CCC#N)cc2)c2ccccc21.
What is the InChIKey of 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile?
The InChIKey is ZWPIUPUZGKHSKG-TYVZZPLDSA-N. The full InChI is InChI=1S/C22H23N5O/c1-3-14-27-20-8-5-4-7-19(20)21(22(27)28)25-24-16-17-9-11-18(12-10-17)26(2)15-6-13-23/h4-5,7-12,16H,3,6,14-15H2,1-2H3/b24-16-,25-21+.
What are the key properties of 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile?
3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile has a molecular weight of 373.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[(Z)-[(E)-(2-oxo-1-propylindol-3-ylidene)hydrazinylidene]methyl]anilino]propanenitrile is sourced from PubChem (CID 9258983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).