ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate

C21H24N2O4S — CID 135012234

IUPACethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-27-21(24)20-18(17-7-4-5-9-19(17)23-20)8-6-14-22-28(25,26)16-12-10-15(2)11-13-16/h4-5,7,9-13,22-23H,3,6,8,14H2,1-2H3
InChIKeyUAGXABKUEFUMII-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.56
Rot. Bonds8

About ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate

ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate (PubChem CID 135012234) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate
PubChem CID135012234
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-27-21(24)20-18(17-7-4-5-9-19(17)23-20)8-6-14-22-28(25,26)16-12-10-15(2)11-13-16/h4-5,7,9-13,22-23H,3,6,8,14H2,1-2H3
InChIKeyUAGXABKUEFUMII-UHFFFAOYSA-N
XLogP3.56
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate (CID 135012234) is ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1CCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate?
The InChIKey is UAGXABKUEFUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-27-21(24)20-18(17-7-4-5-9-19(17)23-20)8-6-14-22-28(25,26)16-12-10-15(2)11-13-16/h4-5,7,9-13,22-23H,3,6,8,14H2,1-2H3.
What are the key properties of ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate?
ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(4-methylphenyl)sulfonylamino]propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 135012234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).