2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile

C23H21N3O — CID 15603694

IUPAC2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
SMILESCCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C=C(C#N)C#N)c2c1
InChIInChI=1S/C23H21N3O/c1-3-4-5-16-6-11-22-20(12-16)21(13-17(14-24)15-25)23(26-22)18-7-9-19(27-2)10-8-18/h6-13,26H,3-5H2,1-2H3
InChIKeyIVOQYVYCLRIOEO-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.62
Rot. Bonds6

About 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile

2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile (PubChem CID 15603694) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
PubChem CID15603694
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
SMILESCCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C=C(C#N)C#N)c2c1
InChIInChI=1S/C23H21N3O/c1-3-4-5-16-6-11-22-20(12-16)21(13-17(14-24)15-25)23(26-22)18-7-9-19(27-2)10-8-18/h6-13,26H,3-5H2,1-2H3
InChIKeyIVOQYVYCLRIOEO-UHFFFAOYSA-N
XLogP5.62
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]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

Harmaline
CID 3564
Mahanimbine
CID 167963
6-Methoxyharmalan
CID 417052
8-methoxy-3,3,5-trimethyl-11H-pyrano(3,2-a)carbazole
CID 97487
Girinimbine
CID 96943
3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano(3,2-a)carbazol-9-ol
CID 375148
(R)-Mahanine
CID 375151
2-methoxy-3-methyl-9H-carbazole
CID 11052947
Harmaline Hydrochloride Dihydrate
CID 2723643
5-Methoxy-N,N,2-trimethyl-1H-indole-3-ethanamine
CID 49756
GR 46611
CID 6160690
1H-2-(2-Methoxyphenyl)indole
CID 901191

Frequently Asked Questions

What is the IUPAC name of 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile (CID 15603694) is 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile is CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C=C(C#N)C#N)c2c1.
What is the InChIKey of 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
The InChIKey is IVOQYVYCLRIOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-3-4-5-16-6-11-22-20(12-16)21(13-17(14-24)15-25)23(26-22)18-7-9-19(27-2)10-8-18/h6-13,26H,3-5H2,1-2H3.
What are the key properties of 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile?
2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile has a molecular weight of 355.44 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 15603694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).