1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea

C33H37N5O4 — CID 59426155

About 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (PubChem CID 59426155) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
• PubChem CID: 59426155
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2c(-c3noc(C4CC4)n3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
• InChI: InChI=1S/C33H37N5O4/c39-33(34-22-3-1-4-22)35-23-11-9-20(10-12-23)30-29(31-36-32(42-37-31)21-7-8-21)27-14-13-26(41-25-15-17-40-18-16-25)19-28(27)38(30)24-5-2-6-24/h9-14,19,21-22,24-25H,1-8,15-18H2,(H2,34,35,39)
• InChIKey: BQQIKWJZIRMOPK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 103.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?

The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (CID 59426155) is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.

What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?

The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is O=C(Nc1ccc(-c2c(-c3noc(C4CC4)n3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1.

What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?

The InChIKey is BQQIKWJZIRMOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c39-33(34-22-3-1-4-22)35-23-11-9-20(10-12-23)30-29(31-36-32(42-37-31)21-7-8-21)27-14-13-26(41-25-15-17-40-18-16-25)19-28(27)38(30)24-5-2-6-24/h9-14,19,21-22,24-25H,1-8,15-18H2,(H2,34,35,39).

What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea has a molecular weight of 567.69 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59426155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).