7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one

C22H21F2NO4S — CID 164950655

IUPAC7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
SMILESCC1(CC(=O)c2cc(F)c3c(c2)C(C)(C)C(=O)N3c2ccccc2F)CS(=O)(=O)C1
InChIInChI=1S/C22H21F2NO4S/c1-21(2)14-8-13(18(26)10-22(3)11-30(28,29)12-22)9-16(24)19(14)25(20(21)27)17-7-5-4-6-15(17)23/h4-9H,10-12H2,1-3H3
InChIKeyUDYAXUPDRWZZRP-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.93
Rot. Bonds4

About 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one

7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one (PubChem CID 164950655) has the molecular formula C22H21F2NO4S and a molecular weight of 433.48 g/mol. Its IUPAC name is 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one.

Molecular Properties

Compound Name7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
PubChem CID164950655
Molecular FormulaC22H21F2NO4S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
SMILESCC1(CC(=O)c2cc(F)c3c(c2)C(C)(C)C(=O)N3c2ccccc2F)CS(=O)(=O)C1
InChIInChI=1S/C22H21F2NO4S/c1-21(2)14-8-13(18(26)10-22(3)11-30(28,29)12-22)9-16(24)19(14)25(20(21)27)17-7-5-4-6-15(17)23/h4-9H,10-12H2,1-3H3
InChIKeyUDYAXUPDRWZZRP-UHFFFAOYSA-N
XLogP3.93
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one?
The IUPAC name of 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one (CID 164950655) is 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one.
What is the SMILES notation for 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one?
The canonical SMILES for 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one is CC1(CC(=O)c2cc(F)c3c(c2)C(C)(C)C(=O)N3c2ccccc2F)CS(=O)(=O)C1.
What is the InChIKey of 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one?
The InChIKey is UDYAXUPDRWZZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4S/c1-21(2)14-8-13(18(26)10-22(3)11-30(28,29)12-22)9-16(24)19(14)25(20(21)27)17-7-5-4-6-15(17)23/h4-9H,10-12H2,1-3H3.
What are the key properties of 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one?
7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one has a molecular weight of 433.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one is sourced from PubChem (CID 164950655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).