ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate

C28H25ClN2O7S — CID 70160030

IUPACethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(Cl)ccc23)cc1S(N)(=O)=O
InChIInChI=1S/C28H25ClN2O7S/c1-3-36-26(32)12-16-4-5-18(11-25(16)39(30,34)35)28(33)27(17-6-9-23-24(10-17)38-15-37-23)21-14-31(2)22-13-19(29)7-8-20(21)22/h4-11,13-14,27H,3,12,15H2,1-2H3,(H2,30,34,35)
InChIKeyRHNNYDSWQKYDAQ-UHFFFAOYSA-N
MW569.04 g/mol
LogP4.33
Rot. Bonds8

About ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate

ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate (PubChem CID 70160030) has the molecular formula C28H25ClN2O7S and a molecular weight of 569.04 g/mol. Its IUPAC name is ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate
PubChem CID70160030
Molecular FormulaC28H25ClN2O7S
Molecular Weight569.04 g/mol
Exact Mass568.11
IUPAC Nameethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(Cl)ccc23)cc1S(N)(=O)=O
InChIInChI=1S/C28H25ClN2O7S/c1-3-36-26(32)12-16-4-5-18(11-25(16)39(30,34)35)28(33)27(17-6-9-23-24(10-17)38-15-37-23)21-14-31(2)22-13-19(29)7-8-20(21)22/h4-11,13-14,27H,3,12,15H2,1-2H3,(H2,30,34,35)
InChIKeyRHNNYDSWQKYDAQ-UHFFFAOYSA-N
XLogP4.33
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate with MolForge

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate
CID 22467239
3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate
CID 22009946
2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid
CID 70294927
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
CID 42802945
ethyl 2-[4-chloro-2-(methoxymethyl)phenyl]acetate
CID 156502828
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
(6-chloro-1-methylindol-3-yl)-(3,5-dimethylphenyl)methanone
CID 116650948
(1R)-1-(6-chloro-1-methylindol-3-yl)ethanamine
CID 95433151
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
(1R)-2-amino-1-(6-chloro-1-methylindol-3-yl)ethanol
CID 95433072
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate (CID 70160030) is ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate is CCOC(=O)Cc1ccc(C(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(Cl)ccc23)cc1S(N)(=O)=O.
What is the InChIKey of ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate?
The InChIKey is RHNNYDSWQKYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O7S/c1-3-36-26(32)12-16-4-5-18(11-25(16)39(30,34)35)28(33)27(17-6-9-23-24(10-17)38-15-37-23)21-14-31(2)22-13-19(29)7-8-20(21)22/h4-11,13-14,27H,3,12,15H2,1-2H3,(H2,30,34,35).
What are the key properties of ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate?
ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate has a molecular weight of 569.04 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate is sourced from PubChem (CID 70160030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).