1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

C19H21BrN2O3S2 — CID 20895694

IUPAC1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC3c3cccs3)c21
InChIInChI=1S/C19H21BrN2O3S2/c1-2-18(23)21-9-7-13-11-14(20)12-17(19(13)21)27(24,25)22-8-3-5-15(22)16-6-4-10-26-16/h4,6,10-12,15H,2-3,5,7-9H2,1H3
InChIKeyOTSDALVRYFMBLT-UHFFFAOYSA-N
MW469.43 g/mol
LogP4.34
Rot. Bonds4

About 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 20895694) has the molecular formula C19H21BrN2O3S2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID20895694
Molecular FormulaC19H21BrN2O3S2
Molecular Weight469.43 g/mol
Exact Mass468.02
IUPAC Name1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC3c3cccs3)c21
InChIInChI=1S/C19H21BrN2O3S2/c1-2-18(23)21-9-7-13-11-14(20)12-17(19(13)21)27(24,25)22-8-3-5-15(22)16-6-4-10-26-16/h4,6,10-12,15H,2-3,5,7-9H2,1H3
InChIKeyOTSDALVRYFMBLT-UHFFFAOYSA-N
XLogP4.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 51548468
1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 4276095
2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
CID 5095633
1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one
CID 22422219
1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 3324791
5-bromo-N-cyclohexyl-1-propanoyl-2,3-dihydroindole-7-sulfonamide
CID 2052773
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 94850569
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 98193957
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 98193982
1-[5-bromo-7-(2-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 126478749
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 100633858
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 15989448

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (CID 20895694) is 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC3c3cccs3)c21.
What is the InChIKey of 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is OTSDALVRYFMBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S2/c1-2-18(23)21-9-7-13-11-14(20)12-17(19(13)21)27(24,25)22-8-3-5-15(22)16-6-4-10-26-16/h4,6,10-12,15H,2-3,5,7-9H2,1H3.
What are the key properties of 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 469.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 20895694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).