1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea

C33H38N6O2 — CID 71165009

About 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea

1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71165009) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 71165009
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea
• SMILES: O=C(NCc1cccnc1)Nc1ccc2c(C(=O)N3CCC(N4CCCCC4)CC3)cn(Cc3ccccc3)c2c1
• InChI: InChI=1S/C33H38N6O2/c40-32(38-18-13-28(14-19-38)37-16-5-2-6-17-37)30-24-39(23-25-8-3-1-4-9-25)31-20-27(11-12-29(30)31)36-33(41)35-22-26-10-7-15-34-21-26/h1,3-4,7-12,15,20-21,24,28H,2,5-6,13-14,16-19,22-23H2,(H2,35,36,41)
• InChIKey: KJTUNMZWCHODRS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea (CID 71165009) is 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc2c(C(=O)N3CCC(N4CCCCC4)CC3)cn(Cc3ccccc3)c2c1.

What is the InChIKey of 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is KJTUNMZWCHODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c40-32(38-18-13-28(14-19-38)37-16-5-2-6-17-37)30-24-39(23-25-8-3-1-4-9-25)31-20-27(11-12-29(30)31)36-33(41)35-22-26-10-7-15-34-21-26/h1,3-4,7-12,15,20-21,24,28H,2,5-6,13-14,16-19,22-23H2,(H2,35,36,41).

What are the key properties of 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea?

1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 550.71 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-benzyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)indol-6-yl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71165009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).