1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea

C30H33N5O3 — CID 46945418

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea
SMILESCCOc1ccc2c(-c3nc(C4CC4)no3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C30H33N5O3/c1-2-37-23-15-16-24-25(17-23)35(22-7-4-8-22)27(26(24)29-33-28(34-38-29)19-9-10-19)18-11-13-21(14-12-18)32-30(36)31-20-5-3-6-20/h11-17,19-20,22H,2-10H2,1H3,(H2,31,32,36)
InChIKeyTXLYEWLUUCLTPA-UHFFFAOYSA-N
MW511.63 g/mol
LogP7.03
Rot. Bonds8

About 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea (PubChem CID 46945418) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea
PubChem CID46945418
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea
SMILESCCOc1ccc2c(-c3nc(C4CC4)no3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C30H33N5O3/c1-2-37-23-15-16-24-25(17-23)35(22-7-4-8-22)27(26(24)29-33-28(34-38-29)19-9-10-19)18-11-13-21(14-12-18)32-30(36)31-20-5-3-6-20/h11-17,19-20,22H,2-10H2,1H3,(H2,31,32,36)
InChIKeyTXLYEWLUUCLTPA-UHFFFAOYSA-N
XLogP7.03
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 57.03
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-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea (CID 46945418) is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea is CCOc1ccc2c(-c3nc(C4CC4)no3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea?
The InChIKey is TXLYEWLUUCLTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-2-37-23-15-16-24-25(17-23)35(22-7-4-8-22)27(26(24)29-33-28(34-38-29)19-9-10-19)18-11-13-21(14-12-18)32-30(36)31-20-5-3-6-20/h11-17,19-20,22H,2-10H2,1H3,(H2,31,32,36).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea has a molecular weight of 511.63 g/mol, XLogP of 7.03, 8 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-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethoxyindol-2-yl]phenyl]urea is sourced from PubChem (CID 46945418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).