3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide

C25H31F3N2O2 — CID 156815771

IUPAC3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide
SMILESCC.CCC(CO)NC=O.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1
InChIInChI=1S/C18H14F3N.C5H11NO2.C2H6/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;1-2-5(3-7)6-4-8;1-2/h4-10,22H,1-3H2;4-5,7H,2-3H2,1H3,(H,6,8);1-2H3
InChIKeyYEYANBOOGCPDBQ-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.05
Rot. Bonds6

About 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide

3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide (PubChem CID 156815771) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide.

Molecular Properties

Compound Name3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide
PubChem CID156815771
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide
SMILESCC.CCC(CO)NC=O.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1
InChIInChI=1S/C18H14F3N.C5H11NO2.C2H6/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;1-2-5(3-7)6-4-8;1-2/h4-10,22H,1-3H2;4-5,7H,2-3H2,1H3,(H,6,8);1-2H3
InChIKeyYEYANBOOGCPDBQ-UHFFFAOYSA-N
XLogP6.05
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide?
The IUPAC name of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide (CID 156815771) is 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide.
What is the SMILES notation for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide?
The canonical SMILES for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide is CC.CCC(CO)NC=O.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1.
What is the InChIKey of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide?
The InChIKey is YEYANBOOGCPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N.C5H11NO2.C2H6/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;1-2-5(3-7)6-4-8;1-2/h4-10,22H,1-3H2;4-5,7H,2-3H2,1H3,(H,6,8);1-2H3.
What are the key properties of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide?
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide has a molecular weight of 448.53 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 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;ethane;N-(1-hydroxybutan-2-yl)formamide is sourced from PubChem (CID 156815771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).