1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one

C22H23F2N3O5S — CID 165028839

IUPAC1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
SMILESCC1(CC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2ccnc(OCC(F)F)n2)CS(=O)(=O)C1
InChIInChI=1S/C22H23F2N3O5S/c1-21(2)14-8-13(16(28)9-22(3)11-33(30,31)12-22)4-5-15(14)27(19(21)29)18-6-7-25-20(26-18)32-10-17(23)24/h4-8,17H,9-12H2,1-3H3
InChIKeyMHYRTUDFHHOMSR-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.08
Rot. Bonds7

About 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one

1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one (PubChem CID 165028839) has the molecular formula C22H23F2N3O5S and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
PubChem CID165028839
Molecular FormulaC22H23F2N3O5S
Molecular Weight479.51 g/mol
Exact Mass479.13
IUPAC Name1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
SMILESCC1(CC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2ccnc(OCC(F)F)n2)CS(=O)(=O)C1
InChIInChI=1S/C22H23F2N3O5S/c1-21(2)14-8-13(16(28)9-22(3)11-33(30,31)12-22)4-5-15(14)27(19(21)29)18-6-7-25-20(26-18)32-10-17(23)24/h4-8,17H,9-12H2,1-3H3
InChIKeyMHYRTUDFHHOMSR-UHFFFAOYSA-N
XLogP3.08
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one (CID 165028839) is 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one is CC1(CC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2ccnc(OCC(F)F)n2)CS(=O)(=O)C1.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one?
The InChIKey is MHYRTUDFHHOMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5S/c1-21(2)14-8-13(16(28)9-22(3)11-33(30,31)12-22)4-5-15(14)27(19(21)29)18-6-7-25-20(26-18)32-10-17(23)24/h4-8,17H,9-12H2,1-3H3.
What are the key properties of 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one?
1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one has a molecular weight of 479.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one is sourced from PubChem (CID 165028839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).