1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide

C38H52N4O5 — CID 134230330

About 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide

1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 134230330) has the molecular formula C38H52N4O5 and a molecular weight of 644.86 g/mol. Its IUPAC name is 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide
• PubChem CID: 134230330
• Molecular Formula: C38H52N4O5
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.39
• IUPAC Name: 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide
• SMILES: CCN(CC)C(=O)C1CCCN(CC(=O)N2CCC(c3ccc4[nH]c(-c5ccc(OC)c(OC)c5)c(C5CCOCC5)c4c3)CC2)C1
• InChI: InChI=1S/C38H52N4O5/c1-5-41(6-2)38(44)30-8-7-17-40(24-30)25-35(43)42-18-13-26(14-19-42)28-9-11-32-31(22-28)36(27-15-20-47-21-16-27)37(39-32)29-10-12-33(45-3)34(23-29)46-4/h9-12,22-23,26-27,30,39H,5-8,13-21,24-25H2,1-4H3
• InChIKey: QWQWGZNDNYUSII-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide?

The IUPAC name of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide (CID 134230330) is 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide?

The canonical SMILES for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(CC(=O)N2CCC(c3ccc4[nH]c(-c5ccc(OC)c(OC)c5)c(C5CCOCC5)c4c3)CC2)C1.

What is the InChIKey of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide?

The InChIKey is QWQWGZNDNYUSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O5/c1-5-41(6-2)38(44)30-8-7-17-40(24-30)25-35(43)42-18-13-26(14-19-42)28-9-11-32-31(22-28)36(27-15-20-47-21-16-27)37(39-32)29-10-12-33(45-3)34(23-29)46-4/h9-12,22-23,26-27,30,39H,5-8,13-21,24-25H2,1-4H3.

What are the key properties of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide?

1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 644.86 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(oxan-4-yl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 134230330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).