3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C37H44ClF3N4O — CID 129193438

About 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129193438) has the molecular formula C37H44ClF3N4O and a molecular weight of 653.23 g/mol. Its IUPAC name is 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• PubChem CID: 129193438
• Molecular Formula: C37H44ClF3N4O
• Molecular Weight: 653.23 g/mol
• Exact Mass: 652.32
• IUPAC Name: 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• SMILES: CCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCC4(CCCN(Cc5ccccc5Cl)C4)CC3)cc12
• InChI: InChI=1S/C37H44ClF3N4O/c1-2-28-22-30(46-37(39,40)41)10-11-31(28)33-25-45(18-6-16-42)35-12-9-27(21-32(33)35)23-43-19-14-36(15-20-43)13-5-17-44(26-36)24-29-7-3-4-8-34(29)38/h3-4,7-12,21-22,25H,2,5-6,13-20,23-24,26,42H2,1H3
• InChIKey: MNFHSYPVDNUWNF-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 46.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.23
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The IUPAC name of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129193438) is 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

What is the SMILES notation for 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The canonical SMILES for 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is CCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2ccc(CN3CCC4(CCCN(Cc5ccccc5Cl)C4)CC3)cc12.

What is the InChIKey of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The InChIKey is MNFHSYPVDNUWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClF3N4O/c1-2-28-22-30(46-37(39,40)41)10-11-31(28)33-25-45(18-6-16-42)35-12-9-27(21-32(33)35)23-43-19-14-36(15-20-43)13-5-17-44(26-36)24-29-7-3-4-8-34(29)38/h3-4,7-12,21-22,25H,2,5-6,13-20,23-24,26,42H2,1H3.

What are the key properties of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 653.23 g/mol, XLogP of 8.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129193438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).