1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea

C29H35N5O2 — CID 70844101

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

1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea (PubChem CID 70844101) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea
• PubChem CID: 70844101
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea
• SMILES: CCOc1ccc2c(C3=NNCC3C)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
• InChI: InChI=1S/C29H35N5O2/c1-3-36-23-14-15-24-25(16-23)34(22-8-5-9-22)28(26(24)27-18(2)17-30-33-27)19-10-12-21(13-11-19)32-29(35)31-20-6-4-7-20/h10-16,18,20,22,30H,3-9,17H2,1-2H3,(H2,31,32,35)
• InChIKey: FVJKJEDTBJRHJR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 79.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.05
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-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea?

The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea (CID 70844101) is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea.

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

The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea is CCOc1ccc2c(C3=NNCC3C)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.

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

The InChIKey is FVJKJEDTBJRHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-3-36-23-14-15-24-25(16-23)34(22-8-5-9-22)28(26(24)27-18(2)17-30-33-27)19-10-12-21(13-11-19)32-29(35)31-20-6-4-7-20/h10-16,18,20,22,30H,3-9,17H2,1-2H3,(H2,31,32,35).

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

1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea has a molecular weight of 485.63 g/mol, XLogP of 6.05, 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-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea is sourced from PubChem (CID 70844101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).