3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol

C30H41N3O4 — CID 134230543

About 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol

3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol (PubChem CID 134230543) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol
• PubChem CID: 134230543
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(C5CCN(CC(O)CO)CC5)CC4)cc3c2C)cc1OC
• InChI: InChI=1S/C30H41N3O4/c1-20-26-16-22(4-6-27(26)31-30(20)23-5-7-28(36-2)29(17-23)37-3)21-8-14-33(15-9-21)24-10-12-32(13-11-24)18-25(35)19-34/h4-7,16-17,21,24-25,31,34-35H,8-15,18-19H2,1-3H3
• InChIKey: UUANIZFQDZMENJ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 81.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol (CID 134230543) is 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol is COc1ccc(-c2[nH]c3ccc(C4CCN(C5CCN(CC(O)CO)CC5)CC4)cc3c2C)cc1OC.

What is the InChIKey of 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol?

The InChIKey is UUANIZFQDZMENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-20-26-16-22(4-6-27(26)31-30(20)23-5-7-28(36-2)29(17-23)37-3)21-8-14-33(15-9-21)24-10-12-32(13-11-24)18-25(35)19-34/h4-7,16-17,21,24-25,31,34-35H,8-15,18-19H2,1-3H3.

What are the key properties of 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol?

3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 507.68 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 134230543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).