methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate

C20H20INO5S — CID 89345094

IUPACmethyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
SMILESCOC(=O)CCc1cn(S(=O)(=O)c2ccc(CI)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H20INO5S/c1-26-16-6-9-19-18(11-16)15(5-10-20(23)27-2)13-22(19)28(24,25)17-7-3-14(12-21)4-8-17/h3-4,6-9,11,13H,5,10,12H2,1-2H3
InChIKeyPKDPBEYNHHOLCQ-UHFFFAOYSA-N
MW513.35 g/mol
LogP3.93
Rot. Bonds7

About methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate

methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate (PubChem CID 89345094) has the molecular formula C20H20INO5S and a molecular weight of 513.35 g/mol. Its IUPAC name is methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
PubChem CID89345094
Molecular FormulaC20H20INO5S
Molecular Weight513.35 g/mol
Exact Mass513.01
IUPAC Namemethyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
SMILESCOC(=O)CCc1cn(S(=O)(=O)c2ccc(CI)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H20INO5S/c1-26-16-6-9-19-18(11-16)15(5-10-20(23)27-2)13-22(19)28(24,25)17-7-3-14(12-21)4-8-17/h3-4,6-9,11,13H,5,10,12H2,1-2H3
InChIKeyPKDPBEYNHHOLCQ-UHFFFAOYSA-N
XLogP3.93
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
CID 58838255
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate (CID 89345094) is methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate is COC(=O)CCc1cn(S(=O)(=O)c2ccc(CI)cc2)c2ccc(OC)cc12.
What is the InChIKey of methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate?
The InChIKey is PKDPBEYNHHOLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO5S/c1-26-16-6-9-19-18(11-16)15(5-10-20(23)27-2)13-22(19)28(24,25)17-7-3-14(12-21)4-8-17/h3-4,6-9,11,13H,5,10,12H2,1-2H3.
What are the key properties of methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate?
methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate has a molecular weight of 513.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate is sourced from PubChem (CID 89345094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).