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

C31H35N5O4 — CID 59425182

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
SMILESCc1noc(-c2c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c3cc(OC4CCOCC4)ccc23)n1
InChIInChI=1S/C31H35N5O4/c1-19-32-30(40-35-19)28-26-13-12-25(39-24-14-16-38-17-15-24)18-27(26)36(23-6-3-7-23)29(28)20-8-10-22(11-9-20)34-31(37)33-21-4-2-5-21/h8-13,18,21,23-24H,2-7,14-17H2,1H3,(H2,33,34,37)
InChIKeyNIJSMPSOKNRYHT-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.62
Rot. Bonds7

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

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (PubChem CID 59425182) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
PubChem CID59425182
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
SMILESCc1noc(-c2c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c3cc(OC4CCOCC4)ccc23)n1
InChIInChI=1S/C31H35N5O4/c1-19-32-30(40-35-19)28-26-13-12-25(39-24-14-16-38-17-15-24)18-27(26)36(23-6-3-7-23)29(28)20-8-10-22(11-9-20)34-31(37)33-21-4-2-5-21/h8-13,18,21,23-24H,2-7,14-17H2,1H3,(H2,33,34,37)
InChIKeyNIJSMPSOKNRYHT-UHFFFAOYSA-N
XLogP6.62
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (CID 59425182) is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is Cc1noc(-c2c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c3cc(OC4CCOCC4)ccc23)n1.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?
The InChIKey is NIJSMPSOKNRYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-19-32-30(40-35-19)28-26-13-12-25(39-24-14-16-38-17-15-24)18-27(26)36(23-6-3-7-23)29(28)20-8-10-22(11-9-20)34-31(37)33-21-4-2-5-21/h8-13,18,21,23-24H,2-7,14-17H2,1H3,(H2,33,34,37).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea has a molecular weight of 541.65 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59425182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).