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

C31H38N4O4 — CID 59606464

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
SMILESCCON=Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C31H38N4O4/c1-2-38-32-20-28-27-14-13-26(39-25-15-17-37-18-16-25)19-29(27)35(24-7-4-8-24)30(28)21-9-11-23(12-10-21)34-31(36)33-22-5-3-6-22/h9-14,19-20,22,24-25H,2-8,15-18H2,1H3,(H2,33,34,36)
InChIKeyWUADWQUPNUCCIC-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.64
Rot. Bonds9

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

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (PubChem CID 59606464) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
PubChem CID59606464
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
SMILESCCON=Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C31H38N4O4/c1-2-38-32-20-28-27-14-13-26(39-25-15-17-37-18-16-25)19-29(27)35(24-7-4-8-24)30(28)21-9-11-23(12-10-21)34-31(36)33-22-5-3-6-22/h9-14,19-20,22,24-25H,2-8,15-18H2,1H3,(H2,33,34,36)
InChIKeyWUADWQUPNUCCIC-UHFFFAOYSA-N
XLogP6.64
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea (CID 59606464) is 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is CCON=Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?
The InChIKey is WUADWQUPNUCCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-2-38-32-20-28-27-14-13-26(39-25-15-17-37-18-16-25)19-29(27)35(24-7-4-8-24)30(28)21-9-11-23(12-10-21)34-31(36)33-22-5-3-6-22/h9-14,19-20,22,24-25H,2-8,15-18H2,1H3,(H2,33,34,36).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea has a molecular weight of 530.67 g/mol, XLogP of 6.64, 9 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-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59606464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).