1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea

C33H40N6O2 — CID 143760483

About 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea

1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea (PubChem CID 143760483) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea
• PubChem CID: 143760483
• Molecular Formula: C33H40N6O2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.32
• IUPAC Name: 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea
• SMILES: CCCc1ccc(Cc2cc(C(=O)N3CCNCC3)c(CC)nc2NC(=O)NCCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C33H40N6O2/c1-3-7-23-10-12-24(13-11-23)20-26-21-28(32(40)39-18-16-34-17-19-39)29(4-2)37-31(26)38-33(41)35-15-14-25-22-36-30-9-6-5-8-27(25)30/h5-6,8-13,21-22,34,36H,3-4,7,14-20H2,1-2H3,(H2,35,37,38,41)
• InChIKey: BQYYMYDGJUCFHK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea?

The IUPAC name of 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea (CID 143760483) is 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea.

What is the SMILES notation for 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea?

The canonical SMILES for 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea is CCCc1ccc(Cc2cc(C(=O)N3CCNCC3)c(CC)nc2NC(=O)NCCc2c[nH]c3ccccc23)cc1.

What is the InChIKey of 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea?

The InChIKey is BQYYMYDGJUCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-3-7-23-10-12-24(13-11-23)20-26-21-28(32(40)39-18-16-34-17-19-39)29(4-2)37-31(26)38-33(41)35-15-14-25-22-36-30-9-6-5-8-27(25)30/h5-6,8-13,21-22,34,36H,3-4,7,14-20H2,1-2H3,(H2,35,37,38,41).

What are the key properties of 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea?

1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea has a molecular weight of 552.72 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 143760483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).