1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid

C23H26N2O6S — CID 67662544

IUPAC1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid
SMILESCCOC(=O)C(Cn1c(C(=O)O)cc2c(C)cccc21)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26N2O6S/c1-5-31-23(28)21(24(4)32(29,30)17-11-9-15(2)10-12-17)14-25-19-8-6-7-16(3)18(19)13-20(25)22(26)27/h6-13,21H,5,14H2,1-4H3,(H,26,27)
InChIKeyMRHHFQARERGXME-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.21
Rot. Bonds8

About 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid

1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid (PubChem CID 67662544) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid
PubChem CID67662544
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid
SMILESCCOC(=O)C(Cn1c(C(=O)O)cc2c(C)cccc21)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26N2O6S/c1-5-31-23(28)21(24(4)32(29,30)17-11-9-15(2)10-12-17)14-25-19-8-6-7-16(3)18(19)13-20(25)22(26)27/h6-13,21H,5,14H2,1-4H3,(H,26,27)
InChIKeyMRHHFQARERGXME-UHFFFAOYSA-N
XLogP3.21
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide
CID 2136151
ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate
CID 115072524
3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid
CID 15548945
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 983510
2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
CID 22216999
methyl 2-amino-2-(1-ethyl-4-methylindol-2-yl)acetate
CID 115071957
2-(2,6-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19217830
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-ethyl-4-methylbenzenesulfonamide
CID 983506
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1320921

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid?
The IUPAC name of 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid (CID 67662544) is 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid is CCOC(=O)C(Cn1c(C(=O)O)cc2c(C)cccc21)N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid?
The InChIKey is MRHHFQARERGXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-5-31-23(28)21(24(4)32(29,30)17-11-9-15(2)10-12-17)14-25-19-8-6-7-16(3)18(19)13-20(25)22(26)27/h6-13,21H,5,14H2,1-4H3,(H,26,27).
What are the key properties of 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid?
1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid has a molecular weight of 458.54 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-2-[methyl-(4-methylphenyl)sulfonylamino]-3-oxopropyl]-4-methylindole-2-carboxylic acid is sourced from PubChem (CID 67662544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).