[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate

C25H28N2O4S — CID 16603174

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)OCC(=O)NCCSc1ccc(C)cc1)c(C)n2C1CC1
InChIInChI=1S/C25H28N2O4S/c1-16-4-9-20(10-5-16)32-13-12-26-23(28)15-31-25(29)24-17(2)27(18-6-7-18)22-11-8-19(30-3)14-21(22)24/h4-5,8-11,14,18H,6-7,12-13,15H2,1-3H3,(H,26,28)
InChIKeyVFILCSBNLYFNIG-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.67
Rot. Bonds9

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate (PubChem CID 16603174) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
PubChem CID16603174
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)OCC(=O)NCCSc1ccc(C)cc1)c(C)n2C1CC1
InChIInChI=1S/C25H28N2O4S/c1-16-4-9-20(10-5-16)32-13-12-26-23(28)15-31-25(29)24-17(2)27(18-6-7-18)22-11-8-19(30-3)14-21(22)24/h4-5,8-11,14,18H,6-7,12-13,15H2,1-3H3,(H,26,28)
InChIKeyVFILCSBNLYFNIG-UHFFFAOYSA-N
XLogP4.67
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate (CID 16603174) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate is COc1ccc2c(c1)c(C(=O)OCC(=O)NCCSc1ccc(C)cc1)c(C)n2C1CC1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The InChIKey is VFILCSBNLYFNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-16-4-9-20(10-5-16)32-13-12-26-23(28)15-31-25(29)24-17(2)27(18-6-7-18)22-11-8-19(30-3)14-21(22)24/h4-5,8-11,14,18H,6-7,12-13,15H2,1-3H3,(H,26,28).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 16603174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).