1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone

C24H22F3NO2 — CID 167600892

IUPAC1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone
SMILESO=C(CC1CC(O)C1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H22F3NO2/c25-16-3-1-13(2-4-16)23-22(19-10-17(26)11-20(27)24(19)28-23)15-8-14(9-15)21(30)7-12-5-18(29)6-12/h1-4,10-12,14-15,18,28-29H,5-9H2
InChIKeyJSKDIAYDVMNGKM-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.48
Rot. Bonds5

About 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone

1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone (PubChem CID 167600892) has the molecular formula C24H22F3NO2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone
PubChem CID167600892
Molecular FormulaC24H22F3NO2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone
SMILESO=C(CC1CC(O)C1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H22F3NO2/c25-16-3-1-13(2-4-16)23-22(19-10-17(26)11-20(27)24(19)28-23)15-8-14(9-15)21(30)7-12-5-18(29)6-12/h1-4,10-12,14-15,18,28-29H,5-9H2
InChIKeyJSKDIAYDVMNGKM-UHFFFAOYSA-N
XLogP5.48
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone?
The IUPAC name of 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone (CID 167600892) is 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone.
What is the SMILES notation for 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone?
The canonical SMILES for 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone is O=C(CC1CC(O)C1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone?
The InChIKey is JSKDIAYDVMNGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO2/c25-16-3-1-13(2-4-16)23-22(19-10-17(26)11-20(27)24(19)28-23)15-8-14(9-15)21(30)7-12-5-18(29)6-12/h1-4,10-12,14-15,18,28-29H,5-9H2.
What are the key properties of 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone?
1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone has a molecular weight of 413.44 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-2-(3-hydroxycyclobutyl)ethanone is sourced from PubChem (CID 167600892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).