2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile

C29H25N5O — CID 100817067

IUPAC2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H25N5O/c30-19-24(20-31)27-25-13-7-8-14-26(25)34(29(27)35)21-32-15-17-33(18-16-32)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,28H,15-18,21H2
InChIKeyQUMPUIIICOBBKD-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.20
Rot. Bonds5

About 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile

2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile (PubChem CID 100817067) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
PubChem CID100817067
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H25N5O/c30-19-24(20-31)27-25-13-7-8-14-26(25)34(29(27)35)21-32-15-17-33(18-16-32)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,28H,15-18,21H2
InChIKeyQUMPUIIICOBBKD-UHFFFAOYSA-N
XLogP4.20
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
CID 3514476
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
CID 16806055
1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 2001450
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147
(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7689327
(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride
CID 88731844
(5S)-3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 9193268
3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
CID 12857771
(2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 51629115
1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione
CID 70591028

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile (CID 100817067) is 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
The InChIKey is QUMPUIIICOBBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O/c30-19-24(20-31)27-25-13-7-8-14-26(25)34(29(27)35)21-32-15-17-33(18-16-32)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,28H,15-18,21H2.
What are the key properties of 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile?
2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile has a molecular weight of 459.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 100817067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).