3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C35H41F3N4O — CID 129193608

About 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129193608) has the molecular formula C35H41F3N4O and a molecular weight of 590.73 g/mol. Its IUPAC name is 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• PubChem CID: 129193608
• Molecular Formula: C35H41F3N4O
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.32
• IUPAC Name: 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• SMILES: Cc1cccc(CN2CCC3(CC2)CCN(Cc2ccc4c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn4CCCN)C3)c1
• InChI: InChI=1S/C35H41F3N4O/c1-26-4-2-5-27(20-26)22-40-17-12-34(13-18-40)14-19-41(25-34)23-28-6-11-33-31(21-28)32(24-42(33)16-3-15-39)29-7-9-30(10-8-29)43-35(36,37)38/h2,4-11,20-21,24H,3,12-19,22-23,25,39H2,1H3
• InChIKey: NPPLIEUHIVPXOW-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 46.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The IUPAC name of 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129193608) is 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

What is the SMILES notation for 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The canonical SMILES for 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is Cc1cccc(CN2CCC3(CC2)CCN(Cc2ccc4c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn4CCCN)C3)c1.

What is the InChIKey of 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The InChIKey is NPPLIEUHIVPXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4O/c1-26-4-2-5-27(20-26)22-40-17-12-34(13-18-40)14-19-41(25-34)23-28-6-11-33-31(21-28)32(24-42(33)16-3-15-39)29-7-9-30(10-8-29)43-35(36,37)38/h2,4-11,20-21,24H,3,12-19,22-23,25,39H2,1H3.

What are the key properties of 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 590.73 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129193608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).