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

C31H32F3N3O3 — CID 59425256

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2c(C#CC(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C31H32F3N3O3/c32-31(33,34)16-13-27-26-12-11-25(40-24-14-17-39-18-15-24)19-28(26)37(23-5-2-6-23)29(27)20-7-9-22(10-8-20)36-30(38)35-21-3-1-4-21/h7-12,19,21,23-24H,1-6,14-15,17-18H2,(H2,35,36,38)
InChIKeyPJWLLYWTAIACRQ-UHFFFAOYSA-N
MW551.61 g/mol
LogP7.18
Rot. Bonds6

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

1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea (PubChem CID 59425256) has the molecular formula C31H32F3N3O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea
PubChem CID59425256
Molecular FormulaC31H32F3N3O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2c(C#CC(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C31H32F3N3O3/c32-31(33,34)16-13-27-26-12-11-25(40-24-14-17-39-18-15-24)19-28(26)37(23-5-2-6-23)29(27)20-7-9-22(10-8-20)36-30(38)35-21-3-1-4-21/h7-12,19,21,23-24H,1-6,14-15,17-18H2,(H2,35,36,38)
InChIKeyPJWLLYWTAIACRQ-UHFFFAOYSA-N
XLogP7.18
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea (CID 59425256) is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea is O=C(Nc1ccc(-c2c(C#CC(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea?
The InChIKey is PJWLLYWTAIACRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O3/c32-31(33,34)16-13-27-26-12-11-25(40-24-14-17-39-18-15-24)19-28(26)37(23-5-2-6-23)29(27)20-7-9-22(10-8-20)36-30(38)35-21-3-1-4-21/h7-12,19,21,23-24H,1-6,14-15,17-18H2,(H2,35,36,38).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea has a molecular weight of 551.61 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59425256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).