2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone

C32H26FNO3S — CID 160848651

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(-c4ccccc4)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C32H26FNO3S/c33-27-10-12-28(13-11-27)34-20-30(25-8-4-7-24(18-25)23-5-2-1-3-6-23)29-14-9-26(19-31(29)34)32(35)17-22-15-16-38(36,37)21-22/h1-14,18-20,22H,15-17,21H2
InChIKeySIYXXQQOUKHDBF-UHFFFAOYSA-N
MW523.63 g/mol
LogP7.11
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone (PubChem CID 160848651) has the molecular formula C32H26FNO3S and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone
PubChem CID160848651
Molecular FormulaC32H26FNO3S
Molecular Weight523.63 g/mol
Exact Mass523.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(-c4ccccc4)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C32H26FNO3S/c33-27-10-12-28(13-11-27)34-20-30(25-8-4-7-24(18-25)23-5-2-1-3-6-23)29-14-9-26(19-31(29)34)32(35)17-22-15-16-38(36,37)21-22/h1-14,18-20,22H,15-17,21H2
InChIKeySIYXXQQOUKHDBF-UHFFFAOYSA-N
XLogP7.11
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone (CID 160848651) is 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone is O=C(CC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(-c4ccccc4)c3)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone?
The InChIKey is SIYXXQQOUKHDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FNO3S/c33-27-10-12-28(13-11-27)34-20-30(25-8-4-7-24(18-25)23-5-2-1-3-6-23)29-14-9-26(19-31(29)34)32(35)17-22-15-16-38(36,37)21-22/h1-14,18-20,22H,15-17,21H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone has a molecular weight of 523.63 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone is sourced from PubChem (CID 160848651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).