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

C26H30F2N2O5S — CID 164969712

IUPAC1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
SMILESCc1cnc(OCC(F)F)cc1N1C(=O)C(C)(C)c2cc(C(=O)CC3(C)CCS(=O)(=O)CC3)ccc21
InChIInChI=1S/C26H30F2N2O5S/c1-16-14-29-23(35-15-22(27)28)12-20(16)30-19-6-5-17(11-18(19)25(2,3)24(30)32)21(31)13-26(4)7-9-36(33,34)10-8-26/h5-6,11-12,14,22H,7-10,13,15H2,1-4H3
InChIKeyGKDYNXPYONXKRG-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.78
Rot. Bonds7

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

1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one (PubChem CID 164969712) has the molecular formula C26H30F2N2O5S and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
PubChem CID164969712
Molecular FormulaC26H30F2N2O5S
Molecular Weight520.60 g/mol
Exact Mass520.18
IUPAC Name1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
SMILESCc1cnc(OCC(F)F)cc1N1C(=O)C(C)(C)c2cc(C(=O)CC3(C)CCS(=O)(=O)CC3)ccc21
InChIInChI=1S/C26H30F2N2O5S/c1-16-14-29-23(35-15-22(27)28)12-20(16)30-19-6-5-17(11-18(19)25(2,3)24(30)32)21(31)13-26(4)7-9-36(33,34)10-8-26/h5-6,11-12,14,22H,7-10,13,15H2,1-4H3
InChIKeyGKDYNXPYONXKRG-UHFFFAOYSA-N
XLogP4.78
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one (CID 164969712) is 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one is Cc1cnc(OCC(F)F)cc1N1C(=O)C(C)(C)c2cc(C(=O)CC3(C)CCS(=O)(=O)CC3)ccc21.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one?
The InChIKey is GKDYNXPYONXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O5S/c1-16-14-29-23(35-15-22(27)28)12-20(16)30-19-6-5-17(11-18(19)25(2,3)24(30)32)21(31)13-26(4)7-9-36(33,34)10-8-26/h5-6,11-12,14,22H,7-10,13,15H2,1-4H3.
What are the key properties of 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one?
1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one has a molecular weight of 520.60 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one is sourced from PubChem (CID 164969712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).