6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione

C17H16FN2O2S+ — CID 9279157

IUPAC6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCC[C@@H]2c2cccs2)c2cc(F)ccc21
InChIInChI=1S/C17H15FN2O2S/c18-11-5-6-12-14(9-11)20(17(22)16(12)21)10-19-7-1-3-13(19)15-4-2-8-23-15/h2,4-6,8-9,13H,1,3,7,10H2/p+1/t13-/m1/s1
InChIKeySCJZGEAZIWRZGT-CYBMUJFWSA-O
MW331.39 g/mol
LogP1.79
Rot. Bonds3

About 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione

6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione (PubChem CID 9279157) has the molecular formula C17H16FN2O2S+ and a molecular weight of 331.39 g/mol. Its IUPAC name is 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
PubChem CID9279157
Molecular FormulaC17H16FN2O2S+
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCC[C@@H]2c2cccs2)c2cc(F)ccc21
InChIInChI=1S/C17H15FN2O2S/c18-11-5-6-12-14(9-11)20(17(22)16(12)21)10-19-7-1-3-13(19)15-4-2-8-23-15/h2,4-6,8-9,13H,1,3,7,10H2/p+1/t13-/m1/s1
InChIKeySCJZGEAZIWRZGT-CYBMUJFWSA-O
XLogP1.79
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione with MolForge

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Related Compounds

1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9244891
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione
CID 9193463
1-[[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]methyl]-6-fluoroindole-2,3-dione
CID 9360915
1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione
CID 9320618
(5S)-5-methyl-5-naphthalen-1-yl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 11925352
N,N-dimethyl-6-oxo-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-sulfonamide
CID 9244801
5-pyrrolidin-1-ylsulfonyl-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridin-2-one
CID 9244806
1-(2-cyclohexyl-2-oxoethyl)-6-fluoroindole-2,3-dione
CID 104751180
5-methyl-1-[[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
CID 9325216
6-fluoro-1-(piperidin-4-ylmethyl)indole-2,3-dione
CID 84638791
6-fluoro-1-(2-oxopropyl)indole-2,3-dione
CID 62024263
5-fluoro-1-(2-thiophen-2-ylethyl)indole-2,3-dione
CID 63774759

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione (CID 9279157) is 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(C[NH+]2CCC[C@@H]2c2cccs2)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione?
The InChIKey is SCJZGEAZIWRZGT-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H15FN2O2S/c18-11-5-6-12-14(9-11)20(17(22)16(12)21)10-19-7-1-3-13(19)15-4-2-8-23-15/h2,4-6,8-9,13H,1,3,7,10H2/p+1/t13-/m1/s1.
What are the key properties of 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione?
6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione has a molecular weight of 331.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9279157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).