1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea

C32H37N5O3 — CID 59426086

About 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (PubChem CID 59426086) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
• PubChem CID: 59426086
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
• SMILES: Cc1cn[nH]c1-c1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
• InChI: InChI=1S/C32H37N5O3/c1-20-19-33-36-30(20)29-27-13-12-26(40-25-14-16-39-17-15-25)18-28(27)37(24-6-3-7-24)31(29)21-8-10-23(11-9-21)35-32(38)34-22-4-2-5-22/h8-13,18-19,22,24-25H,2-7,14-17H2,1H3,(H,33,36)(H2,34,35,38)
• InChIKey: CBVSMHJZSROTIF-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 93.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (CID 59426086) is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.

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

The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is Cc1cn[nH]c1-c1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.

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

The InChIKey is CBVSMHJZSROTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-20-19-33-36-30(20)29-27-13-12-26(40-25-14-16-39-17-15-25)18-28(27)37(24-6-3-7-24)31(29)21-8-10-23(11-9-21)35-32(38)34-22-4-2-5-22/h8-13,18-19,22,24-25H,2-7,14-17H2,1H3,(H,33,36)(H2,34,35,38).

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

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea has a molecular weight of 539.68 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59426086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).