1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

C29H34N2O3 — CID 142072036

About 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (PubChem CID 142072036) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
• PubChem CID: 142072036
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
• SMILES: COc1cccc2ccc(C3CCN(CC(O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12
• InChI: InChI=1S/C29H34N2O3/c1-19-14-26-27(30-19)7-5-9-29(26)34-18-24(32)17-31-13-12-23(15-20(31)2)22-11-10-21-6-4-8-28(33-3)25(21)16-22/h4-11,14,16,20,23-24,30,32H,12-13,15,17-18H2,1-3H3/t20-,23?,24?/m0/s1
• InChIKey: GXYLYZLWZZBREO-XOYNAWAESA-N
• XLogP: 5.65
• TPSA: 57.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?

The IUPAC name of 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (CID 142072036) is 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.

What is the SMILES notation for 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?

The canonical SMILES for 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is COc1cccc2ccc(C3CCN(CC(O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12.

What is the InChIKey of 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?

The InChIKey is GXYLYZLWZZBREO-XOYNAWAESA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19-14-26-27(30-19)7-5-9-29(26)34-18-24(32)17-31-13-12-23(15-20(31)2)22-11-10-21-6-4-8-28(33-3)25(21)16-22/h4-11,14,16,20,23-24,30,32H,12-13,15,17-18H2,1-3H3/t20-,23?,24?/m0/s1.

What are the key properties of 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?

1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol has a molecular weight of 458.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 142072036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).