3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide

C20H18BrFN2O3S — CID 139465037

IUPAC3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(Br)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C20H18BrFN2O3S/c1-20(8-9-28(26,27)12-20)23-19(25)13-2-7-16-17(21)11-24(18(16)10-13)15-5-3-14(22)4-6-15/h2-7,10-11H,8-9,12H2,1H3,(H,23,25)
InChIKeyJTQSEBSHTFCUJR-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.84
Rot. Bonds3

About 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide

3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide (PubChem CID 139465037) has the molecular formula C20H18BrFN2O3S and a molecular weight of 465.34 g/mol. Its IUPAC name is 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide.

Molecular Properties

Compound Name3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
PubChem CID139465037
Molecular FormulaC20H18BrFN2O3S
Molecular Weight465.34 g/mol
Exact Mass464.02
IUPAC Name3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(Br)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C20H18BrFN2O3S/c1-20(8-9-28(26,27)12-20)23-19(25)13-2-7-16-17(21)11-24(18(16)10-13)15-5-3-14(22)4-6-15/h2-7,10-11H,8-9,12H2,1H3,(H,23,25)
InChIKeyJTQSEBSHTFCUJR-UHFFFAOYSA-N
XLogP3.84
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide
CID 139465043
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522084
3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
CID 156600955
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 62681284
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
5-[(4-fluorophenyl)methyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 124958838
N-(3-methyl-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998184
2-chloro-4-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78790417
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
CID 30415077
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 140870093

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The IUPAC name of 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide (CID 139465037) is 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide.
What is the SMILES notation for 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The canonical SMILES for 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide is CC1(NC(=O)c2ccc3c(Br)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The InChIKey is JTQSEBSHTFCUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3S/c1-20(8-9-28(26,27)12-20)23-19(25)13-2-7-16-17(21)11-24(18(16)10-13)15-5-3-14(22)4-6-15/h2-7,10-11H,8-9,12H2,1H3,(H,23,25).
What are the key properties of 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide has a molecular weight of 465.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide is sourced from PubChem (CID 139465037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).