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

C28H31N5O3 — CID 59430688

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea
SMILESCCOc1ccc2c(-c3nc(C)no3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C28H31N5O3/c1-3-35-22-14-15-23-24(16-22)33(21-8-5-9-21)26(25(23)27-29-17(2)32-36-27)18-10-12-20(13-11-18)31-28(34)30-19-6-4-7-19/h10-16,19,21H,3-9H2,1-2H3,(H2,30,31,34)
InChIKeyWJLJSDSOCMXPET-UHFFFAOYSA-N
MW485.59 g/mol
LogP6.46
Rot. Bonds7

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

1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea (PubChem CID 59430688) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea
PubChem CID59430688
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea
SMILESCCOc1ccc2c(-c3nc(C)no3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C28H31N5O3/c1-3-35-22-14-15-23-24(16-22)33(21-8-5-9-21)26(25(23)27-29-17(2)32-36-27)18-10-12-20(13-11-18)31-28(34)30-19-6-4-7-19/h10-16,19,21H,3-9H2,1-2H3,(H2,30,31,34)
InChIKeyWJLJSDSOCMXPET-UHFFFAOYSA-N
XLogP6.46
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.46
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-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea (CID 59430688) is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea is CCOc1ccc2c(-c3nc(C)no3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea?
The InChIKey is WJLJSDSOCMXPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-3-35-22-14-15-23-24(16-22)33(21-8-5-9-21)26(25(23)27-29-17(2)32-36-27)18-10-12-20(13-11-18)31-28(34)30-19-6-4-7-19/h10-16,19,21H,3-9H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea has a molecular weight of 485.59 g/mol, XLogP of 6.46, 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-ethoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59430688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).