3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea

C24H26F3N3O2 — CID 156815853

IUPAC3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea
SMILESCNC(=O)NC1CC(O)C1.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1
InChIInChI=1S/C18H14F3N.C6H12N2O2/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-7-6(10)8-4-2-5(9)3-4/h4-10,22H,1-3H2;4-5,9H,2-3H2,1H3,(H2,7,8,10)
InChIKeyLIOYILOQOGTJOK-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.96
Rot. Bonds3

About 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea

3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea (PubChem CID 156815853) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea.

Molecular Properties

Compound Name3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea
PubChem CID156815853
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea
SMILESCNC(=O)NC1CC(O)C1.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1
InChIInChI=1S/C18H14F3N.C6H12N2O2/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-7-6(10)8-4-2-5(9)3-4/h4-10,22H,1-3H2;4-5,9H,2-3H2,1H3,(H2,7,8,10)
InChIKeyLIOYILOQOGTJOK-UHFFFAOYSA-N
XLogP4.96
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea?
The IUPAC name of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea (CID 156815853) is 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea.
What is the SMILES notation for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea?
The canonical SMILES for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea is CNC(=O)NC1CC(O)C1.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1.
What is the InChIKey of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea?
The InChIKey is LIOYILOQOGTJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N.C6H12N2O2/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-7-6(10)8-4-2-5(9)3-4/h4-10,22H,1-3H2;4-5,9H,2-3H2,1H3,(H2,7,8,10).
What are the key properties of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea?
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea has a molecular weight of 445.49 g/mol, XLogP of 4.96, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea is sourced from PubChem (CID 156815853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).