3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine

C32H37F3N4O3 — CID 129185967

About 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129185967) has the molecular formula C32H37F3N4O3 and a molecular weight of 582.67 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine
• PubChem CID: 129185967
• Molecular Formula: C32H37F3N4O3
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.28
• IUPAC Name: 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine
• SMILES: COc1cccc(OC2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1
• InChI: InChI=1S/C32H37F3N4O3/c1-40-25-4-2-5-26(18-25)41-24-10-14-38(15-11-24)20-22-6-9-31-29(16-22)30(21-39(31)13-3-12-36)28-8-7-27(17-23(28)19-37)42-32(33,34)35/h2,4-9,16-18,21,24H,3,10-15,19-20,36-37H2,1H3
• InChIKey: IIXCQJZSYNDIKF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine?

The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129185967) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine.

What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine?

The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine is COc1cccc(OC2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1.

What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine?

The InChIKey is IIXCQJZSYNDIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O3/c1-40-25-4-2-5-26(18-25)41-24-10-14-38(15-11-24)20-22-6-9-31-29(16-22)30(21-39(31)13-3-12-36)28-8-7-27(17-23(28)19-37)42-32(33,34)35/h2,4-9,16-18,21,24H,3,10-15,19-20,36-37H2,1H3.

What are the key properties of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine?

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 582.67 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).