(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide

C27H33N3OS — CID 44533930

IUPAC(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H33N3OS/c31-27(12-11-23-4-3-17-32-23)29-22-9-7-20(8-10-22)19-30-15-13-21(14-16-30)25-18-28-26-6-2-1-5-24(25)26/h1-6,11-12,17-18,20-22,28H,7-10,13-16,19H2,(H,29,31)/b12-11+
InChIKeyBGIVYCCDKQTTJJ-VAWYXSNFSA-N
MW447.65 g/mol
LogP5.80
Rot. Bonds6

About (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 44533930) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID44533930
Molecular FormulaC27H33N3OS
Molecular Weight447.65 g/mol
Exact Mass447.23
IUPAC Name(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H33N3OS/c31-27(12-11-23-4-3-17-32-23)29-22-9-7-20(8-10-22)19-30-15-13-21(14-16-30)25-18-28-26-6-2-1-5-24(25)26/h1-6,11-12,17-18,20-22,28H,7-10,13-16,19H2,(H,29,31)/b12-11+
InChIKeyBGIVYCCDKQTTJJ-VAWYXSNFSA-N
XLogP5.80
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-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)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide (CID 44533930) is (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BGIVYCCDKQTTJJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H33N3OS/c31-27(12-11-23-4-3-17-32-23)29-22-9-7-20(8-10-22)19-30-15-13-21(14-16-30)25-18-28-26-6-2-1-5-24(25)26/h1-6,11-12,17-18,20-22,28H,7-10,13-16,19H2,(H,29,31)/b12-11+.
What are the key properties of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 447.65 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 44533930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).