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

C57H45BrF4N4O9S3 — CID 157167770

IUPAC3-(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
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3cc(F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CBr)c3cc(F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CO)c3cc(F)ccc32)cc1.O=Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C16H13BrFNO2S.C16H14FNO3S.C16H12FNO3S.C9H6FNO/c1-11-2-5-14(6-3-11)22(20,21)19-10-12(9-17)15-8-13(18)4-7-16(15)19;2*1-11-2-5-14(6-3-11)22(20,21)18-9-12(10-19)15-8-13(17)4-7-16(15)18;10-7-1-2-9-8(3-7)6(5-12)4-11-9/h2-8,10H,9H2,1H3;2-9,19H,10H2,1H3;2-10H,1H3;1-5,11H
InChIKeyANCOOEBUACDVFP-UHFFFAOYSA-N
MW1182.10 g/mol
LogP12.30
Rot. Bonds10

About 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

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 (PubChem CID 157167770) has the molecular formula C57H45BrF4N4O9S3 and a molecular weight of 1182.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID157167770
Molecular FormulaC57H45BrF4N4O9S3
Molecular Weight1182.10 g/mol
Exact Mass1180.15
IUPAC Name3-(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
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3cc(F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CBr)c3cc(F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CO)c3cc(F)ccc32)cc1.O=Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C16H13BrFNO2S.C16H14FNO3S.C16H12FNO3S.C9H6FNO/c1-11-2-5-14(6-3-11)22(20,21)19-10-12(9-17)15-8-13(18)4-7-16(15)19;2*1-11-2-5-14(6-3-11)22(20,21)18-9-12(10-19)15-8-13(17)4-7-16(15)18;10-7-1-2-9-8(3-7)6(5-12)4-11-9/h2-8,10H,9H2,1H3;2-9,19H,10H2,1H3;2-10H,1H3;1-5,11H
InChIKeyANCOOEBUACDVFP-UHFFFAOYSA-N
XLogP12.30
TPSA187.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.10
LogP ≤ 512.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

lithium;bis(1H-indol-3-yl)methanone;bis[1-(4-methylphenyl)sulfonylindol-3-yl]methanol;bis[1-(4-methylphenyl)sulfonylindol-3-yl]methanone;dichloromethane;3-iodo-1-(4-methylphenyl)sulfonylindole;methane;hydroxide
CID 160176582
3-bromopropoxymethylbenzene;3-formyl-1H-indole-5-carbonitrile;3-formyl-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;3-(4-hydroxybutyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;1H-indole-5-carbonitrile;3-(4-iodobutyl)-1-(4-methylphenyl)sulfonylindole-5-carbonitrile;1-(4-methylphenyl)sulfonyl-3-[(E)-4-phenylmethoxybut-1-enyl]indole-5-carbonitrile;1-(4-methylphenyl)sulfonyl-3-(4-phenylmethoxybutyl)indole-5-carbonitrile;triphenyl(3-phenylmethoxypropyl)phosphanium;bromide
CID 160237459
2-amino-1-[2-(1H-indol-5-ylmethyl)phenyl]ethanol;2-[[1-(benzenesulfonyl)indol-5-yl]methyl]benzaldehyde;1-[2-[[1-(benzenesulfonyl)indol-5-yl]methyl]phenyl]-2-nitroethanol;2-(1H-indol-5-ylmethyl)benzaldehyde;methane;tungsten
CID 161443739
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2cc(C=O)c3cc(F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CBr)c3cc(F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CO)c3cc(F)ccc32)cc1.O=Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 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?
The InChIKey is ANCOOEBUACDVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2S.C16H14FNO3S.C16H12FNO3S.C9H6FNO/c1-11-2-5-14(6-3-11)22(20,21)19-10-12(9-17)15-8-13(18)4-7-16(15)19;2*1-11-2-5-14(6-3-11)22(20,21)18-9-12(10-19)15-8-13(17)4-7-16(15)18;10-7-1-2-9-8(3-7)6(5-12)4-11-9/h2-8,10H,9H2,1H3;2-9,19H,10H2,1H3;2-10H,1H3;1-5,11H.
What are the key properties of 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?
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 has a molecular weight of 1182.10 g/mol, XLogP of 12.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157167770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).