3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol

C49H37BrF5I2N5O7S3 — CID 159331773

IUPAC3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol
SMILESCS(=O)(=O)n1cc(C#CCBr)c2cc(F)ccc21.CS(=O)(=O)n1cc(C#CCO)c2cc(F)ccc21.CS(=O)(=O)n1cc(I)c2cc(F)ccc21.Fc1ccc2[nH]cc(I)c2c1.Fc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H9BrFNO2S.C12H10FNO3S.C9H7FINO2S.C8H5FIN.C8H6FN/c1-18(16,17)15-8-9(3-2-6-13)11-7-10(14)4-5-12(11)15;1-18(16,17)14-8-9(3-2-6-15)11-7-10(13)4-5-12(11)14;1-15(13,14)12-5-8(11)7-4-6(10)2-3-9(7)12;9-5-1-2-8-6(3-5)7(10)4-11-8;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,7-8H,6H2,1H3;4-5,7-8,15H,6H2,1H3;2-5H,1H3;1-4,11H;1-5,10H
InChIKeyLFAYATXIAMXCPU-UHFFFAOYSA-N
MW1332.77 g/mol
LogP10.68
Rot. Bonds3

About 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol

3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol (PubChem CID 159331773) has the molecular formula C49H37BrF5I2N5O7S3 and a molecular weight of 1332.77 g/mol. Its IUPAC name is 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol
PubChem CID159331773
Molecular FormulaC49H37BrF5I2N5O7S3
Molecular Weight1332.77 g/mol
Exact Mass1330.90
IUPAC Name3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol
SMILESCS(=O)(=O)n1cc(C#CCBr)c2cc(F)ccc21.CS(=O)(=O)n1cc(C#CCO)c2cc(F)ccc21.CS(=O)(=O)n1cc(I)c2cc(F)ccc21.Fc1ccc2[nH]cc(I)c2c1.Fc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H9BrFNO2S.C12H10FNO3S.C9H7FINO2S.C8H5FIN.C8H6FN/c1-18(16,17)15-8-9(3-2-6-13)11-7-10(14)4-5-12(11)15;1-18(16,17)14-8-9(3-2-6-15)11-7-10(13)4-5-12(11)14;1-15(13,14)12-5-8(11)7-4-6(10)2-3-9(7)12;9-5-1-2-8-6(3-5)7(10)4-11-8;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,7-8H,6H2,1H3;4-5,7-8,15H,6H2,1H3;2-5H,1H3;1-4,11H;1-5,10H
InChIKeyLFAYATXIAMXCPU-UHFFFAOYSA-N
XLogP10.68
TPSA169.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.77
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol with MolForge

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Related Compounds

3-[1-(amino-methylidene-oxo-lambda6-sulfanyl)piperidin-4-yl]-1H-indole;N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;[4-(4,6-difluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;3-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)-1H-indole
CID 159420205
magnesium;bromomethane;ethanol;ethylcyclohexane;heptane;bis(hept-2-yne);hex-1-yne;hexakis(1H-indole);methane;methanidylcyclohexane;molecular hydrogen;chloride
CID 159634146
N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-sulfonamide;[4-(4,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;[4-(4,6-difluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;[4-(1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-pyrrolidin-1-yl-lambda6-sulfane
CID 159720862
1-[4-(4-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone;7-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 159882011
ethane;2-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]ethanol;[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]methanol;bis(3-(5-methylhexyl)-1H-indole);2-[2-(2-methyl-1H-indol-3-yl)ethyl-(2-methylpropyl)amino]ethanol;[2-(2-methyl-1H-indol-3-yl)ethyl-(2-methylpropyl)amino]methanol;bis(2-methyl-3-(5-methylhexyl)-1H-indole)
CID 160543863
3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole-3-carbaldehyde;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol
CID 162027321

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol?
The IUPAC name of 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol (CID 159331773) is 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol is CS(=O)(=O)n1cc(C#CCBr)c2cc(F)ccc21.CS(=O)(=O)n1cc(C#CCO)c2cc(F)ccc21.CS(=O)(=O)n1cc(I)c2cc(F)ccc21.Fc1ccc2[nH]cc(I)c2c1.Fc1ccc2[nH]ccc2c1.
What is the InChIKey of 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol?
The InChIKey is LFAYATXIAMXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S.C12H10FNO3S.C9H7FINO2S.C8H5FIN.C8H6FN/c1-18(16,17)15-8-9(3-2-6-13)11-7-10(14)4-5-12(11)15;1-18(16,17)14-8-9(3-2-6-15)11-7-10(13)4-5-12(11)14;1-15(13,14)12-5-8(11)7-4-6(10)2-3-9(7)12;9-5-1-2-8-6(3-5)7(10)4-11-8;9-7-1-2-8-6(5-7)3-4-10-8/h4-5,7-8H,6H2,1H3;4-5,7-8,15H,6H2,1H3;2-5H,1H3;1-4,11H;1-5,10H.
What are the key properties of 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol?
3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol has a molecular weight of 1332.77 g/mol, XLogP of 10.68, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoprop-1-ynyl)-5-fluoro-1-methylsulfonylindole;5-fluoro-1H-indole;5-fluoro-3-iodo-1H-indole;5-fluoro-3-iodo-1-methylsulfonylindole;3-(5-fluoro-1-methylsulfonylindol-3-yl)prop-2-yn-1-ol is sourced from PubChem (CID 159331773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).