methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate

C19H20ClNO5S — CID 71036634

IUPACmethyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate
SMILESCOC(=O)CCC1CN(S(=O)(=O)c2cccc(Cl)c2)c2ccc(OC)cc21
InChIInChI=1S/C19H20ClNO5S/c1-25-15-7-8-18-17(11-15)13(6-9-19(22)26-2)12-21(18)27(23,24)16-5-3-4-14(20)10-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKeyFBLFRTXLIMSKQU-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.59
Rot. Bonds6

About methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate

methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate (PubChem CID 71036634) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate
PubChem CID71036634
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Namemethyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate
SMILESCOC(=O)CCC1CN(S(=O)(=O)c2cccc(Cl)c2)c2ccc(OC)cc21
InChIInChI=1S/C19H20ClNO5S/c1-25-15-7-8-18-17(11-15)13(6-9-19(22)26-2)12-21(18)27(23,24)16-5-3-4-14(20)10-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKeyFBLFRTXLIMSKQU-UHFFFAOYSA-N
XLogP3.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate with MolForge

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Related Compounds

3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70891868
3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71177713
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
CID 70891893
3-[1-(4-fluorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 71031165
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 21258539
3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71031157
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855
3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70985443
3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70667721
3-[5-chloro-1-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 70667676
1-(3-chlorophenyl)sulfonyl-6-methoxy-2,3-dihydroquinolin-4-one
CID 110635300
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid
CID 71213419

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate (CID 71036634) is methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate is COC(=O)CCC1CN(S(=O)(=O)c2cccc(Cl)c2)c2ccc(OC)cc21.
What is the InChIKey of methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate?
The InChIKey is FBLFRTXLIMSKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-25-15-7-8-18-17(11-15)13(6-9-19(22)26-2)12-21(18)27(23,24)16-5-3-4-14(20)10-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3.
What are the key properties of methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate?
methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate has a molecular weight of 409.89 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate is sourced from PubChem (CID 71036634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).