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

C27H33N3OS — CID 44534524

IUPAC(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccsc1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H33N3OS/c31-27(10-7-21-13-16-32-19-21)29-23-8-5-20(6-9-23)18-30-14-11-22(12-15-30)25-17-28-26-4-2-1-3-24(25)26/h1-4,7,10,13,16-17,19-20,22-23,28H,5-6,8-9,11-12,14-15,18H2,(H,29,31)/b10-7+
InChIKeyXBWBZFGSTXRIGT-JXMROGBWSA-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-3-ylprop-2-enamide

(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide (PubChem CID 44534524) 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-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide
PubChem CID44534524
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-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccsc1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H33N3OS/c31-27(10-7-21-13-16-32-19-21)29-23-8-5-20(6-9-23)18-30-14-11-22(12-15-30)25-17-28-26-4-2-1-3-24(25)26/h1-4,7,10,13,16-17,19-20,22-23,28H,5-6,8-9,11-12,14-15,18H2,(H,29,31)/b10-7+
InChIKeyXBWBZFGSTXRIGT-JXMROGBWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide (CID 44534524) is (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide is O=C(/C=C/c1ccsc1)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-3-ylprop-2-enamide?
The InChIKey is XBWBZFGSTXRIGT-JXMROGBWSA-N. The full InChI is InChI=1S/C27H33N3OS/c31-27(10-7-21-13-16-32-19-21)29-23-8-5-20(6-9-23)18-30-14-11-22(12-15-30)25-17-28-26-4-2-1-3-24(25)26/h1-4,7,10,13,16-17,19-20,22-23,28H,5-6,8-9,11-12,14-15,18H2,(H,29,31)/b10-7+.
What are the key properties of (E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide?
(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-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-3-ylprop-2-enamide is sourced from PubChem (CID 44534524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).