3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide

C28H25F3N2O4S — CID 134521917

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
SMILESCc1c(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)C3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H25F3N2O4S/c1-17-25(18-4-3-5-22(14-18)37-27(30)31)23-11-6-19(26(34)32-28(2)12-13-38(35,36)16-28)15-24(23)33(17)21-9-7-20(29)8-10-21/h3-11,14-15,27H,12-13,16H2,1-2H3,(H,32,34)
InChIKeyPDUHHIHWWYVPHL-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.65
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide (PubChem CID 134521917) has the molecular formula C28H25F3N2O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
PubChem CID134521917
Molecular FormulaC28H25F3N2O4S
Molecular Weight542.58 g/mol
Exact Mass542.15
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
SMILESCc1c(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)C3)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H25F3N2O4S/c1-17-25(18-4-3-5-22(14-18)37-27(30)31)23-11-6-19(26(34)32-28(2)12-13-38(35,36)16-28)15-24(23)33(17)21-9-7-20(29)8-10-21/h3-11,14-15,27H,12-13,16H2,1-2H3,(H,32,34)
InChIKeyPDUHHIHWWYVPHL-UHFFFAOYSA-N
XLogP5.65
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide (CID 134521917) is 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide is Cc1c(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)C3)cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The InChIKey is PDUHHIHWWYVPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4S/c1-17-25(18-4-3-5-22(14-18)37-27(30)31)23-11-6-19(26(34)32-28(2)12-13-38(35,36)16-28)15-24(23)33(17)21-9-7-20(29)8-10-21/h3-11,14-15,27H,12-13,16H2,1-2H3,(H,32,34).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide has a molecular weight of 542.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide is sourced from PubChem (CID 134521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).