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

C26H21F3N2O4S — CID 156600963

IUPAC3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(OC(F)F)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H21F3N2O4S/c27-18-5-7-20(8-6-18)31-14-23(16-2-1-3-21(12-16)35-26(28)29)22-9-4-17(13-24(22)31)25(32)30-19-10-11-36(33,34)15-19/h1-9,12-14,19,26H,10-11,15H2,(H,30,32)/t19-/m0/s1
InChIKeyAZDATXZJTDOEOA-IBGZPJMESA-N
MW514.53 g/mol
LogP4.95
Rot. Bonds6

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

3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide (PubChem CID 156600963) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide
PubChem CID156600963
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(OC(F)F)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H21F3N2O4S/c27-18-5-7-20(8-6-18)31-14-23(16-2-1-3-21(12-16)35-26(28)29)22-9-4-17(13-24(22)31)25(32)30-19-10-11-36(33,34)15-19/h1-9,12-14,19,26H,10-11,15H2,(H,30,32)/t19-/m0/s1
InChIKeyAZDATXZJTDOEOA-IBGZPJMESA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Masilukast
CID 204056
LTD4 antagonist 1
CID 9986282
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-methylindol-5-yl]carbamate
CID 14626814
N-[3-(4-Benzenesulfonylaminocarbonyl-2-methoxy-benzyl)-1-methyl-1H-indol-5-yl]-2-cyclopentyl-acetamide
CID 14626819
2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1-methyl-1H-indol-5-yl}-acetamide
CID 14626858
N-{4-[5-(3-Cyclopentyl-ureido)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoyl}-2-methyl-benzenesulfonamide
CID 14626863
N-[4-[6-(N-Cyclopentylmethylcarbamoyl)-3-[2-(N-methylcarbamoyl)ethyl]indol-1-ylmethyl]-3-methoxybenzoyl]-2-methylbenzenesulphonamide
CID 15013783
N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide
CID 15013785
N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
CID 15013791
{1-Difluoromethyl-3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester
CID 44460797
1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
CID 10054552
1-ethyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N-(4,4,4-trifluoro-2-methylbutyl)indole-5-carboxamide
CID 10349048

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide (CID 156600963) is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(OC(F)F)c3)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide?
The InChIKey is AZDATXZJTDOEOA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c27-18-5-7-20(8-6-18)31-14-23(16-2-1-3-21(12-16)35-26(28)29)22-9-4-17(13-24(22)31)25(32)30-19-10-11-36(33,34)15-19/h1-9,12-14,19,26H,10-11,15H2,(H,30,32)/t19-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-[(3S)-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-[3-(difluoromethoxy)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)indole-6-carboxamide is sourced from PubChem (CID 156600963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).