ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate

C33H32N2O5S — CID 139561613

IUPACethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C33H32N2O5S/c1-3-39-32(36)20-27-8-4-5-10-31(27)40-22-25-18-28-15-16-35(41(37,38)29-13-11-23(2)12-14-29)33(28)30(19-25)26-9-6-7-24(17-26)21-34/h4-19H,3,20-22,34H2,1-2H3
InChIKeyABIZLJAWOOVYHP-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.00
Rot. Bonds10

About ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate (PubChem CID 139561613) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate
PubChem CID139561613
Molecular FormulaC33H32N2O5S
Molecular Weight568.70 g/mol
Exact Mass568.20
IUPAC Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C33H32N2O5S/c1-3-39-32(36)20-27-8-4-5-10-31(27)40-22-25-18-28-15-16-35(41(37,38)29-13-11-23(2)12-14-29)33(28)30(19-25)26-9-6-7-24(17-26)21-34/h4-19H,3,20-22,34H2,1-2H3
InChIKeyABIZLJAWOOVYHP-UHFFFAOYSA-N
XLogP6.00
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate (CID 139561613) is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate?
The InChIKey is ABIZLJAWOOVYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-3-39-32(36)20-27-8-4-5-10-31(27)40-22-25-18-28-15-16-35(41(37,38)29-13-11-23(2)12-14-29)33(28)30(19-25)26-9-6-7-24(17-26)21-34/h4-19H,3,20-22,34H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate has a molecular weight of 568.70 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).