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

C26H21F3N2O4S — CID 134522011

IUPAC3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3OC(F)F)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H21F3N2O4S/c27-17-6-8-19(9-7-17)31-14-22(21-3-1-2-4-24(21)35-26(28)29)20-10-5-16(13-23(20)31)25(32)30-18-11-12-36(33,34)15-18/h1-10,13-14,18,26H,11-12,15H2,(H,30,32)
InChIKeyJQHISKJDDRCGKC-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.95
Rot. Bonds6

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

3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (PubChem CID 134522011) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
PubChem CID134522011
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC Name3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3OC(F)F)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H21F3N2O4S/c27-17-6-8-19(9-7-17)31-14-22(21-3-1-2-4-24(21)35-26(28)29)20-10-5-16(13-23(20)31)25(32)30-18-11-12-36(33,34)15-18/h1-10,13-14,18,26H,11-12,15H2,(H,30,32)
InChIKeyJQHISKJDDRCGKC-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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Related Compounds

3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 139465038
3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 139465046
3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18109657
N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
CID 139465048
2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone
CID 160848651
3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522656
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 51925377
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
CID 139465037
N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766510
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (CID 134522011) is 3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3ccccc3OC(F)F)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The InChIKey is JQHISKJDDRCGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c27-17-6-8-19(9-7-17)31-14-22(21-3-1-2-4-24(21)35-26(28)29)20-10-5-16(13-23(20)31)25(32)30-18-11-12-36(33,34)15-18/h1-10,13-14,18,26H,11-12,15H2,(H,30,32).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
3-[2-(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-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is sourced from PubChem (CID 134522011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).