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

C36H43ClF3N5O — CID 129185796

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

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129185796) has the molecular formula C36H43ClF3N5O and a molecular weight of 654.22 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine
• PubChem CID: 129185796
• Molecular Formula: C36H43ClF3N5O
• Molecular Weight: 654.22 g/mol
• Exact Mass: 653.31
• IUPAC Name: 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine
• SMILES: NCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC4(CCCN(Cc5ccccc5Cl)C4)CC3)ccc21
• InChI: InChI=1S/C36H43ClF3N5O/c37-33-6-2-1-5-27(33)23-44-15-3-11-35(25-44)12-17-43(18-13-35)22-26-7-10-34-31(19-26)32(24-45(34)16-4-14-41)30-9-8-29(20-28(30)21-42)46-36(38,39)40/h1-2,5-10,19-20,24H,3-4,11-18,21-23,25,41-42H2
• InChIKey: WSJFBWDCJFUXJS-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 72.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.22
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine (CID 129185796) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine.

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

The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC4(CCCN(Cc5ccccc5Cl)C4)CC3)ccc21.

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

The InChIKey is WSJFBWDCJFUXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClF3N5O/c37-33-6-2-1-5-27(33)23-44-15-3-11-35(25-44)12-17-43(18-13-35)22-26-7-10-34-31(19-26)32(24-45(34)16-4-14-41)30-9-8-29(20-28(30)21-42)46-36(38,39)40/h1-2,5-10,19-20,24H,3-4,11-18,21-23,25,41-42H2.

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

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 654.22 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).