methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C19H20N2O4S — CID 2728088

IUPACmethyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20N2O4S/c1-13-7-9-15(10-8-13)26(23,24)21-18(19(22)25-2)11-14-12-20-17-6-4-3-5-16(14)17/h3-10,12,18,20-21H,11H2,1-2H3
InChIKeyUHSKSBWQSHLITK-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.54
Rot. Bonds6

About methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2728088) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2728088
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20N2O4S/c1-13-7-9-15(10-8-13)26(23,24)21-18(19(22)25-2)11-14-12-20-17-6-4-3-5-16(14)17/h3-10,12,18,20-21H,11H2,1-2H3
InChIKeyUHSKSBWQSHLITK-UHFFFAOYSA-N
XLogP2.54
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 2728088) is methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is UHSKSBWQSHLITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-7-9-15(10-8-13)26(23,24)21-18(19(22)25-2)11-14-12-20-17-6-4-3-5-16(14)17/h3-10,12,18,20-21H,11H2,1-2H3.
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 372.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2728088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).