N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide

C35H40ClN3O2 — CID 58967586

About N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide

N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide (PubChem CID 58967586) has the molecular formula C35H40ClN3O2 and a molecular weight of 570.18 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-7-methoxy-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-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
• PubChem CID: 58967586
• Molecular Formula: C35H40ClN3O2
• Molecular Weight: 570.18 g/mol
• Exact Mass: 569.28
• IUPAC Name: N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
• SMILES: COc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CCc3ccccc3)C4)c12
• InChI: InChI=1S/C35H40ClN3O2/c1-41-33-13-6-12-31-32(35(40)37-23-27-10-5-11-28(36)20-27)24-38(34(31)33)18-7-19-39-29-16-17-30(39)22-26(21-29)15-14-25-8-3-2-4-9-25/h2-6,8-13,20,24,26,29-30H,7,14-19,21-23H2,1H3,(H,37,40)/t26?,29-,30+
• InChIKey: GAEKYOGGMBRMKV-MPGXNIMWSA-N
• XLogP: 7.50
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.18
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-7-methoxy-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-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide (CID 58967586) is N-[(3-chlorophenyl)methyl]-7-methoxy-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-chlorophenyl)methyl]-7-methoxy-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-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CCc3ccccc3)C4)c12.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

The InChIKey is GAEKYOGGMBRMKV-MPGXNIMWSA-N. The full InChI is InChI=1S/C35H40ClN3O2/c1-41-33-13-6-12-31-32(35(40)37-23-27-10-5-11-28(36)20-27)24-38(34(31)33)18-7-19-39-29-16-17-30(39)22-26(21-29)15-14-25-8-3-2-4-9-25/h2-6,8-13,20,24,26,29-30H,7,14-19,21-23H2,1H3,(H,37,40)/t26?,29-,30+.

What are the key properties of N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide?

N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide has a molecular weight of 570.18 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide is sourced from PubChem (CID 58967586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).