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

C31H34N4O4 — CID 59425129

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2c(-c3ccno3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C31H34N4O4/c36-31(33-21-3-1-4-21)34-22-9-7-20(8-10-22)30-29(28-13-16-32-39-28)26-12-11-25(38-24-14-17-37-18-15-24)19-27(26)35(30)23-5-2-6-23/h7-13,16,19,21,23-24H,1-6,14-15,17-18H2,(H2,33,34,36)
InChIKeyOJOFFOCOJJKEBE-UHFFFAOYSA-N
MW526.64 g/mol
LogP6.92
Rot. Bonds7

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

1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea (PubChem CID 59425129) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea
PubChem CID59425129
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2c(-c3ccno3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C31H34N4O4/c36-31(33-21-3-1-4-21)34-22-9-7-20(8-10-22)30-29(28-13-16-32-39-28)26-12-11-25(38-24-14-17-37-18-15-24)19-27(26)35(30)23-5-2-6-23/h7-13,16,19,21,23-24H,1-6,14-15,17-18H2,(H2,33,34,36)
InChIKeyOJOFFOCOJJKEBE-UHFFFAOYSA-N
XLogP6.92
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea (CID 59425129) is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea is O=C(Nc1ccc(-c2c(-c3ccno3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea?
The InChIKey is OJOFFOCOJJKEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c36-31(33-21-3-1-4-21)34-22-9-7-20(8-10-22)30-29(28-13-16-32-39-28)26-12-11-25(38-24-14-17-37-18-15-24)19-27(26)35(30)23-5-2-6-23/h7-13,16,19,21,23-24H,1-6,14-15,17-18H2,(H2,33,34,36).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea has a molecular weight of 526.64 g/mol, XLogP of 6.92, 7 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-6-(oxan-4-yloxy)-3-(1,2-oxazol-5-yl)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59425129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).