2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile

C31H30N4O — CID 139242461

IUPAC2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile
SMILESCN1/C(=C\C2C(=O)C(/C=C3\N(C)c4ccccc4C3(C)C)C2=C(C#N)C#N)C(C)(C)c2ccccc21
InChIInChI=1S/C31H30N4O/c1-30(2)22-11-7-9-13-24(22)34(5)26(30)15-20-28(19(17-32)18-33)21(29(20)36)16-27-31(3,4)23-12-8-10-14-25(23)35(27)6/h7-16,20-21H,1-6H3/b26-15-,27-16-
InChIKeyAOCODWUKMONWSM-FHOIBDKLSA-N
MW474.61 g/mol
LogP5.77
Rot. Bonds2

About 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile

2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile (PubChem CID 139242461) has the molecular formula C31H30N4O and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile
PubChem CID139242461
Molecular FormulaC31H30N4O
Molecular Weight474.61 g/mol
Exact Mass474.24
IUPAC Name2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile
SMILESCN1/C(=C\C2C(=O)C(/C=C3\N(C)c4ccccc4C3(C)C)C2=C(C#N)C#N)C(C)(C)c2ccccc21
InChIInChI=1S/C31H30N4O/c1-30(2)22-11-7-9-13-24(22)34(5)26(30)15-20-28(19(17-32)18-33)21(29(20)36)16-27-31(3,4)23-12-8-10-14-25(23)35(27)6/h7-16,20-21H,1-6H3/b26-15-,27-16-
InChIKeyAOCODWUKMONWSM-FHOIBDKLSA-N
XLogP5.77
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate
CID 15508580
2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile
CID 139242457
2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile
CID 44669364
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile
CID 14170385
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170018759
2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
CID 5359173
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 7480683

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile?
The IUPAC name of 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile (CID 139242461) is 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile.
What is the SMILES notation for 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile?
The canonical SMILES for 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile is CN1/C(=C\C2C(=O)C(/C=C3\N(C)c4ccccc4C3(C)C)C2=C(C#N)C#N)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile?
The InChIKey is AOCODWUKMONWSM-FHOIBDKLSA-N. The full InChI is InChI=1S/C31H30N4O/c1-30(2)22-11-7-9-13-24(22)34(5)26(30)15-20-28(19(17-32)18-33)21(29(20)36)16-27-31(3,4)23-12-8-10-14-25(23)35(27)6/h7-16,20-21H,1-6H3/b26-15-,27-16-.
What are the key properties of 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile?
2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile has a molecular weight of 474.61 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile is sourced from PubChem (CID 139242461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).