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

C50H37BrF5I2N5O8S3 — CID 162027321

IUPAC3-(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
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.O=Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C12H9BrFNO2S.C12H10FNO3S.C9H7FINO2S.C9H6FNO.C8H5FIN/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;10-7-1-2-9-8(3-7)6(5-12)4-11-9;9-5-1-2-8-6(3-5)7(10)4-11-8/h4-5,7-8H,6H2,1H3;4-5,7-8,15H,6H2,1H3;2-5H,1H3;1-5,11H;1-4,11H
InChIKeyYVOAOEKQGHFWMA-UHFFFAOYSA-N
MW1360.78 g/mol
LogP10.49
Rot. Bonds4

About 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

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 (PubChem CID 162027321) has the molecular formula C50H37BrF5I2N5O8S3 and a molecular weight of 1360.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID162027321
Molecular FormulaC50H37BrF5I2N5O8S3
Molecular Weight1360.78 g/mol
Exact Mass1358.90
IUPAC Name3-(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
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.O=Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C12H9BrFNO2S.C12H10FNO3S.C9H7FINO2S.C9H6FNO.C8H5FIN/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;10-7-1-2-9-8(3-7)6(5-12)4-11-9;9-5-1-2-8-6(3-5)7(10)4-11-8/h4-5,7-8H,6H2,1H3;4-5,7-8,15H,6H2,1H3;2-5H,1H3;1-5,11H;1-4,11H
InChIKeyYVOAOEKQGHFWMA-UHFFFAOYSA-N
XLogP10.49
TPSA186.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.78
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-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 with MolForge

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Related Compounds

3-(bromomethyl)-5-fluoro-1-(4-methylphenyl)sulfonylindole;5-fluoro-1H-indole-3-carbaldehyde;5-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde;[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methanol
CID 157167770
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.O=Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 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?
The InChIKey is YVOAOEKQGHFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S.C12H10FNO3S.C9H7FINO2S.C9H6FNO.C8H5FIN/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;10-7-1-2-9-8(3-7)6(5-12)4-11-9;9-5-1-2-8-6(3-5)7(10)4-11-8/h4-5,7-8H,6H2,1H3;4-5,7-8,15H,6H2,1H3;2-5H,1H3;1-5,11H;1-4,11H.
What are the key properties of 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?
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 has a molecular weight of 1360.78 g/mol, XLogP of 10.49, 4 rotatable bonds, 3 hydrogen bond donors, and 11 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-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 is sourced from PubChem (CID 162027321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).