(E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide

C29H33Cl2N3O — CID 45481428

About (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide

(E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 45481428) has the molecular formula C29H33Cl2N3O and a molecular weight of 510.51 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
• PubChem CID: 45481428
• Molecular Formula: C29H33Cl2N3O
• Molecular Weight: 510.51 g/mol
• Exact Mass: 509.20
• IUPAC Name: (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cccc(Cl)c1Cl)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
• InChI: InChI=1S/C29H33Cl2N3O/c30-26-6-3-4-22(29(26)31)10-13-28(35)33-23-11-8-20(9-12-23)19-34-16-14-21(15-17-34)25-18-32-27-7-2-1-5-24(25)27/h1-7,10,13,18,20-21,23,32H,8-9,11-12,14-17,19H2,(H,33,35)/b13-10+
• InChIKey: ZJCIUIWCAIUEHG-JLHYYAGUSA-N
• XLogP: 7.04
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 45481428) is (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1Cl)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.

What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

The InChIKey is ZJCIUIWCAIUEHG-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H33Cl2N3O/c30-26-6-3-4-22(29(26)31)10-13-28(35)33-23-11-8-20(9-12-23)19-34-16-14-21(15-17-34)25-18-32-27-7-2-1-5-24(25)27/h1-7,10,13,18,20-21,23,32H,8-9,11-12,14-17,19H2,(H,33,35)/b13-10+.

What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

(E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 510.51 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 45481428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).