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

C29H34BrN3O — CID 44534103

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

3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44534103) has the molecular formula C29H34BrN3O and a molecular weight of 520.52 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
• PubChem CID: 44534103
• Molecular Formula: C29H34BrN3O
• Molecular Weight: 520.52 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccccc1Br)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
• InChI: InChI=1S/C29H34BrN3O/c30-27-7-3-1-5-23(27)11-14-29(34)32-24-12-9-21(10-13-24)20-33-17-15-22(16-18-33)26-19-31-28-8-4-2-6-25(26)28/h1-8,11,14,19,21-22,24,31H,9-10,12-13,15-18,20H2,(H,32,34)
• InChIKey: NKQRAWFFLIFCMN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	6.50
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 3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

The IUPAC name of 3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 44534103) is 3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for 3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is O=C(C=Cc1ccccc1Br)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.

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

The InChIKey is NKQRAWFFLIFCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O/c30-27-7-3-1-5-23(27)11-14-29(34)32-24-12-9-21(10-13-24)20-33-17-15-22(16-18-33)26-19-31-28-8-4-2-6-25(26)28/h1-8,11,14,19,21-22,24,31H,9-10,12-13,15-18,20H2,(H,32,34).

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

3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 520.52 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44534103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).