3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one

C30H36N4O4 — CID 3676591

About 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one

3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 3676591) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 3676591
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one
• SMILES: COc1cc(Cn2ccnc2C2CCN(C(=O)CCn3cc(C)c4ccccc43)CC2)cc(OC)c1OC
• InChI: InChI=1S/C30H36N4O4/c1-21-19-33(25-8-6-5-7-24(21)25)15-11-28(35)32-13-9-23(10-14-32)30-31-12-16-34(30)20-22-17-26(36-2)29(38-4)27(18-22)37-3/h5-8,12,16-19,23H,9-11,13-15,20H2,1-4H3
• InChIKey: PGTZMXITBICCNR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 70.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one (CID 3676591) is 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one is COc1cc(Cn2ccnc2C2CCN(C(=O)CCn3cc(C)c4ccccc43)CC2)cc(OC)c1OC.

What is the InChIKey of 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is PGTZMXITBICCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-21-19-33(25-8-6-5-7-24(21)25)15-11-28(35)32-13-9-23(10-14-32)30-31-12-16-34(30)20-22-17-26(36-2)29(38-4)27(18-22)37-3/h5-8,12,16-19,23H,9-11,13-15,20H2,1-4H3.

What are the key properties of 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one?

3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 516.64 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 3676591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).