methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate

C20H19ClN2O5S — CID 23003494

IUPACmethyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CC(=O)c2ccc(NS(C)(=O)=O)cc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C20H19ClN2O5S/c1-28-20(25)10-16-15-8-5-13(21)9-17(15)22-18(16)11-19(24)12-3-6-14(7-4-12)23-29(2,26)27/h3-9,22-23H,10-11H2,1-2H3
InChIKeyJMIYXUJTSJEGDI-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.33
Rot. Bonds7

About methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate

methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate (PubChem CID 23003494) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate
PubChem CID23003494
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Namemethyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CC(=O)c2ccc(NS(C)(=O)=O)cc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C20H19ClN2O5S/c1-28-20(25)10-16-15-8-5-13(21)9-17(15)22-18(16)11-19(24)12-3-6-14(7-4-12)23-29(2,26)27/h3-9,22-23H,10-11H2,1-2H3
InChIKeyJMIYXUJTSJEGDI-UHFFFAOYSA-N
XLogP3.33
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate (CID 23003494) is methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate is COC(=O)Cc1c(CC(=O)c2ccc(NS(C)(=O)=O)cc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate?
The InChIKey is JMIYXUJTSJEGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-28-20(25)10-16-15-8-5-13(21)9-17(15)22-18(16)11-19(24)12-3-6-14(7-4-12)23-29(2,26)27/h3-9,22-23H,10-11H2,1-2H3.
What are the key properties of methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate?
methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate has a molecular weight of 434.90 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-[2-[4-(methanesulfonamido)phenyl]-2-oxoethyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 23003494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).