N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide

C35H41N3O — CID 58968132

About N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide

N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide (PubChem CID 58968132) has the molecular formula C35H41N3O and a molecular weight of 519.73 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
• PubChem CID: 58968132
• Molecular Formula: C35H41N3O
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.32
• IUPAC Name: N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
• SMILES: Cc1cccc(CNC(=O)c2cn(CCCN3[C@@H]4CC[C@H]3CC(CCc3ccccc3)C4)c3ccccc23)c1
• InChI: InChI=1S/C35H41N3O/c1-26-9-7-12-29(21-26)24-36-35(39)33-25-37(34-14-6-5-13-32(33)34)19-8-20-38-30-17-18-31(38)23-28(22-30)16-15-27-10-3-2-4-11-27/h2-7,9-14,21,25,28,30-31H,8,15-20,22-24H2,1H3,(H,36,39)/t28?,30-,31+
• InChIKey: FWBDXPHGYVJAKX-SFZPQLNJSA-N
• XLogP: 7.15
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

The IUPAC name of N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide (CID 58968132) is N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide.

What is the SMILES notation for N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

The canonical SMILES for N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCN3[C@@H]4CC[C@H]3CC(CCc3ccccc3)C4)c3ccccc23)c1.

What is the InChIKey of N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

The InChIKey is FWBDXPHGYVJAKX-SFZPQLNJSA-N. The full InChI is InChI=1S/C35H41N3O/c1-26-9-7-12-29(21-26)24-36-35(39)33-25-37(34-14-6-5-13-32(33)34)19-8-20-38-30-17-18-31(38)23-28(22-30)16-15-27-10-3-2-4-11-27/h2-7,9-14,21,25,28,30-31H,8,15-20,22-24H2,1H3,(H,36,39)/t28?,30-,31+.

What are the key properties of N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide has a molecular weight of 519.73 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide is sourced from PubChem (CID 58968132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).