3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one

C24H26F3N3O5S — CID 164966938

IUPAC3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one
SMILESCC1(CC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)F)ncn2)CCS(=O)(=O)CC1
InChIInChI=1S/C24H26F3N3O5S/c1-22(2)16-10-15(18(31)12-23(3)6-8-36(33,34)9-7-23)4-5-17(16)30(21(22)32)19-11-20(29-14-28-19)35-13-24(25,26)27/h4-5,10-11,14H,6-9,12-13H2,1-3H3
InChIKeyCPKPPXPFCCHZBU-UHFFFAOYSA-N
MW525.55 g/mol
LogP4.16
Rot. Bonds6

About 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one

3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one (PubChem CID 164966938) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one
PubChem CID164966938
Molecular FormulaC24H26F3N3O5S
Molecular Weight525.55 g/mol
Exact Mass525.15
IUPAC Name3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one
SMILESCC1(CC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)F)ncn2)CCS(=O)(=O)CC1
InChIInChI=1S/C24H26F3N3O5S/c1-22(2)16-10-15(18(31)12-23(3)6-8-36(33,34)9-7-23)4-5-17(16)30(21(22)32)19-11-20(29-14-28-19)35-13-24(25,26)27/h4-5,10-11,14H,6-9,12-13H2,1-3H3
InChIKeyCPKPPXPFCCHZBU-UHFFFAOYSA-N
XLogP4.16
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one?
The IUPAC name of 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one (CID 164966938) is 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one is CC1(CC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)F)ncn2)CCS(=O)(=O)CC1.
What is the InChIKey of 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one?
The InChIKey is CPKPPXPFCCHZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-22(2)16-10-15(18(31)12-23(3)6-8-36(33,34)9-7-23)4-5-17(16)30(21(22)32)19-11-20(29-14-28-19)35-13-24(25,26)27/h4-5,10-11,14H,6-9,12-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one?
3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one has a molecular weight of 525.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one is sourced from PubChem (CID 164966938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).