3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide

C25H21Cl2FN2O3S — CID 139465046

IUPAC3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(O)(O)C1)c1ccc2c(-c3cccc(Cl)c3Cl)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21Cl2FN2O3S/c26-22-3-1-2-20(24(22)27)21-13-30(18-7-5-16(28)6-8-18)23-12-15(4-9-19(21)23)25(31)29-17-10-11-34(32,33)14-17/h1-9,12-13,17,32-33H,10-11,14H2,(H,29,31)
InChIKeyQJKJETUIYZFZHQ-UHFFFAOYSA-N
MW519.43 g/mol
LogP7.00
Rot. Bonds4

About 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide

3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (PubChem CID 139465046) has the molecular formula C25H21Cl2FN2O3S and a molecular weight of 519.43 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
PubChem CID139465046
Molecular FormulaC25H21Cl2FN2O3S
Molecular Weight519.43 g/mol
Exact Mass518.06
IUPAC Name3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(O)(O)C1)c1ccc2c(-c3cccc(Cl)c3Cl)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H21Cl2FN2O3S/c26-22-3-1-2-20(24(22)27)21-13-30(18-7-5-16(28)6-8-18)23-12-15(4-9-19(21)23)25(31)29-17-10-11-34(32,33)14-17/h1-9,12-13,17,32-33H,10-11,14H2,(H,29,31)
InChIKeyQJKJETUIYZFZHQ-UHFFFAOYSA-N
XLogP7.00
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
CID 139465048
3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 134522011
3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 139465038
3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide
CID 134523061
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(4-hydroxy-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522049
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxetan-3-yl)indazole-6-carboxamide
CID 134522059
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]indazole-6-carboxamide
CID 146220196
3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522656
N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide
CID 139465043
3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
CID 156600955
3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
CID 139465037
N-cyclopentyl-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9213923

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The IUPAC name of 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (CID 139465046) is 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The canonical SMILES for 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is O=C(NC1CCS(O)(O)C1)c1ccc2c(-c3cccc(Cl)c3Cl)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The InChIKey is QJKJETUIYZFZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O3S/c26-22-3-1-2-20(24(22)27)21-13-30(18-7-5-16(28)6-8-18)23-12-15(4-9-19(21)23)25(31)29-17-10-11-34(32,33)14-17/h1-9,12-13,17,32-33H,10-11,14H2,(H,29,31).
What are the key properties of 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide has a molecular weight of 519.43 g/mol, XLogP of 7.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is sourced from PubChem (CID 139465046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).