(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide

C29H32N4O2 — CID 60534687

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C29H32N4O2/c1-20-15-21(2)18-33(17-20)29(35)23-10-9-22(3)26(16-23)31-28(34)12-11-24-19-32(14-6-13-30)27-8-5-4-7-25(24)27/h4-5,7-12,16,19-21H,6,14-15,17-18H2,1-3H3,(H,31,34)/b12-11+
InChIKeyMPVNBAYWWWBYEY-VAWYXSNFSA-N
MW468.60 g/mol
LogP5.63
Rot. Bonds6

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide (PubChem CID 60534687) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
PubChem CID60534687
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C29H32N4O2/c1-20-15-21(2)18-33(17-20)29(35)23-10-9-22(3)26(16-23)31-28(34)12-11-24-19-32(14-6-13-30)27-8-5-4-7-25(24)27/h4-5,7-12,16,19-21H,6,14-15,17-18H2,1-3H3,(H,31,34)/b12-11+
InChIKeyMPVNBAYWWWBYEY-VAWYXSNFSA-N
XLogP5.63
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide (CID 60534687) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide is Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1cn(CCC#N)c2ccccc12.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide?
The InChIKey is MPVNBAYWWWBYEY-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20-15-21(2)18-33(17-20)29(35)23-10-9-22(3)26(16-23)31-28(34)12-11-24-19-32(14-6-13-30)27-8-5-4-7-25(24)27/h4-5,7-12,16,19-21H,6,14-15,17-18H2,1-3H3,(H,31,34)/b12-11+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide has a molecular weight of 468.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 60534687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).