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

C19H18ClNO5S — CID 18450017

IUPACmethyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
SMILESCOC(=O)CCc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C19H18ClNO5S/c1-25-15-6-9-18-17(11-15)13(3-10-19(22)26-2)12-21(18)27(23,24)16-7-4-14(20)5-8-16/h4-9,11-12H,3,10H2,1-2H3
InChIKeyUBLACLWDPMBIPU-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.65
Rot. Bonds6

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

methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate (PubChem CID 18450017) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
PubChem CID18450017
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Namemethyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
SMILESCOC(=O)CCc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C19H18ClNO5S/c1-25-15-6-9-18-17(11-15)13(3-10-19(22)26-2)12-21(18)27(23,24)16-7-4-14(20)5-8-16/h4-9,11-12H,3,10H2,1-2H3
InChIKeyUBLACLWDPMBIPU-UHFFFAOYSA-N
XLogP3.65
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
CID 89345094
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
3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69192857
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
CID 58056561
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-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal
CID 89159769
3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
CID 58838255

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate (CID 18450017) is methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate is COC(=O)CCc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.
What is the InChIKey of methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate?
The InChIKey is UBLACLWDPMBIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-25-15-6-9-18-17(11-15)13(3-10-19(22)26-2)12-21(18)27(23,24)16-7-4-14(20)5-8-16/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate?
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate has a molecular weight of 407.88 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate is sourced from PubChem (CID 18450017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).