1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea

C31H38N4O4 — CID 59606464

About 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (PubChem CID 59606464) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
• PubChem CID: 59606464
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
• SMILES: CCON=Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
• InChI: InChI=1S/C31H38N4O4/c1-2-38-32-20-28-27-14-13-26(39-25-15-17-37-18-16-25)19-29(27)35(24-7-4-8-24)30(28)21-9-11-23(12-10-21)34-31(36)33-22-5-3-6-22/h9-14,19-20,22,24-25H,2-8,15-18H2,1H3,(H2,33,34,36)
• InChIKey: WUADWQUPNUCCIC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 86.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?

The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (CID 59606464) is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.

What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?

The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is CCON=Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.

What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?

The InChIKey is WUADWQUPNUCCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-2-38-32-20-28-27-14-13-26(39-25-15-17-37-18-16-25)19-29(27)35(24-7-4-8-24)30(28)21-9-11-23(12-10-21)34-31(36)33-22-5-3-6-22/h9-14,19-20,22,24-25H,2-8,15-18H2,1H3,(H2,33,34,36).

What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea has a molecular weight of 530.67 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59606464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).