(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C23H22N2O2 — CID 7971389

IUPAC(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H22N2O2/c1-3-4-13-27-19-11-9-17(10-12-19)14-18(15-24)23(26)22-16(2)25-21-8-6-5-7-20(21)22/h5-12,14,25H,3-4,13H2,1-2H3/b18-14+
InChIKeyGTKQGBANXFECBV-NBVRZTHBSA-N
MW358.44 g/mol
LogP5.45
Rot. Bonds7

About (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 7971389) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID7971389
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H22N2O2/c1-3-4-13-27-19-11-9-17(10-12-19)14-18(15-24)23(26)22-16(2)25-21-8-6-5-7-20(21)22/h5-12,14,25H,3-4,13H2,1-2H3/b18-14+
InChIKeyGTKQGBANXFECBV-NBVRZTHBSA-N
XLogP5.45
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile 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

(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4827524
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7481269
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3902050
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 6213625
[4-[2-cyano-3-(2-methyl-1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3370595
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-3-(2-chlorophenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766169
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 7971389) is (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is CCCCOc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is GTKQGBANXFECBV-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-3-4-13-27-19-11-9-17(10-12-19)14-18(15-24)23(26)22-16(2)25-21-8-6-5-7-20(21)22/h5-12,14,25H,3-4,13H2,1-2H3/b18-14+.
What are the key properties of (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 358.44 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 7971389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).