methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate

C21H24N2O5S — CID 10894990

IUPACmethyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate
SMILESC=CCN(CCc1c[nH]c2ccccc12)C(=O)CC1C(C(=O)OC)=CCS1(=O)=O
InChIInChI=1S/C21H24N2O5S/c1-3-10-23(11-8-15-14-22-18-7-5-4-6-16(15)18)20(24)13-19-17(21(25)28-2)9-12-29(19,26)27/h3-7,9,14,19,22H,1,8,10-13H2,2H3
InChIKeyOBAATIXSPHIUCH-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.01
Rot. Bonds8

About methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate

methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate (PubChem CID 10894990) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate
PubChem CID10894990
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namemethyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate
SMILESC=CCN(CCc1c[nH]c2ccccc12)C(=O)CC1C(C(=O)OC)=CCS1(=O)=O
InChIInChI=1S/C21H24N2O5S/c1-3-10-23(11-8-15-14-22-18-7-5-4-6-16(15)18)20(24)13-19-17(21(25)28-2)9-12-29(19,26)27/h3-7,9,14,19,22H,1,8,10-13H2,2H3
InChIKeyOBAATIXSPHIUCH-UHFFFAOYSA-N
XLogP2.01
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate (CID 10894990) is methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate is C=CCN(CCc1c[nH]c2ccccc12)C(=O)CC1C(C(=O)OC)=CCS1(=O)=O.
What is the InChIKey of methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is OBAATIXSPHIUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-10-23(11-8-15-14-22-18-7-5-4-6-16(15)18)20(24)13-19-17(21(25)28-2)9-12-29(19,26)27/h3-7,9,14,19,22H,1,8,10-13H2,2H3.
What are the key properties of methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate?
methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(1H-indol-3-yl)ethyl-prop-2-enylamino]-2-oxoethyl]-1,1-dioxo-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 10894990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).