2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C30H27N3O — CID 121399510

IUPAC2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCN1C2=C(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)CCC[C@]2(C)c2ccccc21
InChIInChI=1S/C30H27N3O/c1-3-4-16-33-26-14-8-7-13-25(26)30(2)15-9-10-20(29(30)33)17-24-27(21(18-31)19-32)22-11-5-6-12-23(22)28(24)34/h5-8,11-14,17H,3-4,9-10,15-16H2,1-2H3/b24-17-/t30-/m1/s1
InChIKeyIECABKZEFQFTGG-VYASJKFVSA-N
MW445.57 g/mol
LogP6.63
Rot. Bonds4

About 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 121399510) has the molecular formula C30H27N3O and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID121399510
Molecular FormulaC30H27N3O
Molecular Weight445.57 g/mol
Exact Mass445.22
IUPAC Name2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCN1C2=C(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)CCC[C@]2(C)c2ccccc21
InChIInChI=1S/C30H27N3O/c1-3-4-16-33-26-14-8-7-13-25(26)30(2)15-9-10-20(29(30)33)17-24-27(21(18-31)19-32)22-11-5-6-12-23(22)28(24)34/h5-8,11-14,17H,3-4,9-10,15-16H2,1-2H3/b24-17-/t30-/m1/s1
InChIKeyIECABKZEFQFTGG-VYASJKFVSA-N
XLogP6.63
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]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

(2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile
CID 123469260
2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170018759
(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one
CID 58659962
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-[4-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)-1-cyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 177470554
2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 88953976
2-[(2Z)-2-[[5-(3,4-dihydro-2H-quinolin-1-yl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 132562948
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 135210399
CID 164759188
CID 164759188
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 121399510) is 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCN1C2=C(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)CCC[C@]2(C)c2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is IECABKZEFQFTGG-VYASJKFVSA-N. The full InChI is InChI=1S/C30H27N3O/c1-3-4-16-33-26-14-8-7-13-25(26)30(2)15-9-10-20(29(30)33)17-24-27(21(18-31)19-32)22-11-5-6-12-23(22)28(24)34/h5-8,11-14,17H,3-4,9-10,15-16H2,1-2H3/b24-17-/t30-/m1/s1.
What are the key properties of 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 445.57 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 121399510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).