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

C34H38ClF3N4O — CID 129185741

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

3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129185741) has the molecular formula C34H38ClF3N4O and a molecular weight of 611.15 g/mol. Its IUPAC name is 3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• PubChem CID: 129185741
• Molecular Formula: C34H38ClF3N4O
• Molecular Weight: 611.15 g/mol
• Exact Mass: 610.27
• IUPAC Name: 3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• SMILES: NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CC3)CCN(Cc3ccccc3Cl)C4)ccc21
• InChI: InChI=1S/C34H38ClF3N4O/c35-31-5-2-1-4-27(31)22-41-19-14-33(24-41)12-17-40(18-13-33)21-25-6-11-32-29(20-25)30(23-42(32)16-3-15-39)26-7-9-28(10-8-26)43-34(36,37)38/h1-2,4-11,20,23H,3,12-19,21-22,24,39H2
• InChIKey: MJHHQUNJCTWSKH-UHFFFAOYSA-N
• XLogP: 7.70
• 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	611.15
LogP ≤ 5	7.70
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]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The IUPAC name of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129185741) is 3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

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

The canonical SMILES for 3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CC3)CCN(Cc3ccccc3Cl)C4)ccc21.

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

The InChIKey is MJHHQUNJCTWSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF3N4O/c35-31-5-2-1-4-27(31)22-41-19-14-33(24-41)12-17-40(18-13-33)21-25-6-11-32-29(20-25)30(23-42(32)16-3-15-39)26-7-9-28(10-8-26)43-34(36,37)38/h1-2,4-11,20,23H,3,12-19,21-22,24,39H2.

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

3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 611.15 g/mol, XLogP of 7.70, 9 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]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).