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

C26H21F3N2O4S — CID 134523905

IUPAC3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccc(OC(F)F)cc3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H21F3N2O4S/c27-18-4-6-20(7-5-18)31-14-23(16-1-8-21(9-2-16)35-26(28)29)22-10-3-17(13-24(22)31)25(32)30-19-11-12-36(33,34)15-19/h1-10,13-14,19,26H,11-12,15H2,(H,30,32)
InChIKeyKGBSBGHGXBZVRI-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.95
Rot. Bonds6

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

3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (PubChem CID 134523905) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
PubChem CID134523905
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC Name3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccc(OC(F)F)cc3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H21F3N2O4S/c27-18-4-6-20(7-5-18)31-14-23(16-1-8-21(9-2-16)35-26(28)29)22-10-3-17(13-24(22)31)25(32)30-19-11-12-36(33,34)15-19/h1-10,13-14,19,26H,11-12,15H2,(H,30,32)
InChIKeyKGBSBGHGXBZVRI-UHFFFAOYSA-N
XLogP4.95
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (CID 134523905) is 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccc(OC(F)F)cc3)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The InChIKey is KGBSBGHGXBZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c27-18-4-6-20(7-5-18)31-14-23(16-1-8-21(9-2-16)35-26(28)29)22-10-3-17(13-24(22)31)25(32)30-19-11-12-36(33,34)15-19/h1-10,13-14,19,26H,11-12,15H2,(H,30,32).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is sourced from PubChem (CID 134523905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).