methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate

C17H23N3O5S — CID 46434107

IUPACmethyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NCCCN(C)S(C)(=O)=O)c2ccccc12
InChIInChI=1S/C17H23N3O5S/c1-19(26(3,23)24)10-6-9-18-16(21)12-20-11-14(17(22)25-2)13-7-4-5-8-15(13)20/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,18,21)
InChIKeyGLYCUPHOTZZVDD-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.83
Rot. Bonds8

About methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate (PubChem CID 46434107) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate
PubChem CID46434107
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Namemethyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NCCCN(C)S(C)(=O)=O)c2ccccc12
InChIInChI=1S/C17H23N3O5S/c1-19(26(3,23)24)10-6-9-18-16(21)12-20-11-14(17(22)25-2)13-7-4-5-8-15(13)20/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,18,21)
InChIKeyGLYCUPHOTZZVDD-UHFFFAOYSA-N
XLogP0.83
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-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 methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate (CID 46434107) is methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)NCCCN(C)S(C)(=O)=O)c2ccccc12.
What is the InChIKey of methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate?
The InChIKey is GLYCUPHOTZZVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-19(26(3,23)24)10-6-9-18-16(21)12-20-11-14(17(22)25-2)13-7-4-5-8-15(13)20/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,18,21).
What are the key properties of methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate?
methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-[methyl(methylsulfonyl)amino]propylamino]-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 46434107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).