3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one

C31H36N4O — CID 45212669

About 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one

3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one (PubChem CID 45212669) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one
• PubChem CID: 45212669
• Molecular Formula: C31H36N4O
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.29
• IUPAC Name: 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one
• SMILES: CN(Cc1ccncc1)C(Cc1ccccc1)C1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C31H36N4O/c1-34(23-25-13-17-32-18-14-25)30(21-24-7-3-2-4-8-24)26-15-19-35(20-16-26)31(36)12-11-27-22-33-29-10-6-5-9-28(27)29/h2-10,13-14,17-18,22,26,30,33H,11-12,15-16,19-21,23H2,1H3
• InChIKey: FTTAOTISGFRINB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one (CID 45212669) is 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one is CN(Cc1ccncc1)C(Cc1ccccc1)C1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1.

What is the InChIKey of 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one?

The InChIKey is FTTAOTISGFRINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-34(23-25-13-17-32-18-14-25)30(21-24-7-3-2-4-8-24)26-15-19-35(20-16-26)31(36)12-11-27-22-33-29-10-6-5-9-28(27)29/h2-10,13-14,17-18,22,26,30,33H,11-12,15-16,19-21,23H2,1H3.

What are the key properties of 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one?

3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one has a molecular weight of 480.66 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45212669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).