(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile

C21H20N2O — CID 102387405

IUPAC(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
SMILESCCCC/C(C#N)=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H20N2O/c1-2-3-11-17(14-22)20-18-12-7-8-13-19(18)23(21(20)24)15-16-9-5-4-6-10-16/h4-10,12-13H,2-3,11,15H2,1H3/b20-17-
InChIKeyHTZIISNJCRMSKQ-JZJYNLBNSA-N
MW316.40 g/mol
LogP4.70
Rot. Bonds5

About (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile

(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile (PubChem CID 102387405) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile.

Molecular Properties

Compound Name(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
PubChem CID102387405
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
SMILESCCCC/C(C#N)=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H20N2O/c1-2-3-11-17(14-22)20-18-12-7-8-13-19(18)23(21(20)24)15-16-9-5-4-6-10-16/h4-10,12-13H,2-3,11,15H2,1H3/b20-17-
InChIKeyHTZIISNJCRMSKQ-JZJYNLBNSA-N
XLogP4.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 141335021
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
CID 175153636
(2E)-2-cyano-2-(2-oxo-1-pentylindol-3-ylidene)-N-phenylacetamide
CID 2414305
2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile
CID 1426026
1-benzyl-3-butyl-3H-indol-2-one
CID 134908411
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
CID 12033042
1-benzyl-2,4-dioxoquinoline-3-carbonitrile
CID 23154036
(2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile
CID 172868346
1-(10-benzylacridin-9-ylidene)ethanethiol
CID 88935762

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile?
The IUPAC name of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile (CID 102387405) is (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile.
What is the SMILES notation for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile?
The canonical SMILES for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile is CCCC/C(C#N)=C1/C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile?
The InChIKey is HTZIISNJCRMSKQ-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H20N2O/c1-2-3-11-17(14-22)20-18-12-7-8-13-19(18)23(21(20)24)15-16-9-5-4-6-10-16/h4-10,12-13H,2-3,11,15H2,1H3/b20-17-.
What are the key properties of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile?
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile has a molecular weight of 316.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile is sourced from PubChem (CID 102387405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).