methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate

C21H18N2O4 — CID 67530601

IUPACmethyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(C3CC(=O)N(Cc4ccccc4)C3=O)cc12
InChIInChI=1S/C21H18N2O4/c1-27-21(26)17-11-22-18-8-7-14(9-16(17)18)15-10-19(24)23(20(15)25)12-13-5-3-2-4-6-13/h2-9,11,15,22H,10,12H2,1H3
InChIKeyIZWXWUPSXSJAPO-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.00
Rot. Bonds4

About methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate

methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate (PubChem CID 67530601) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate
PubChem CID67530601
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namemethyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(C3CC(=O)N(Cc4ccccc4)C3=O)cc12
InChIInChI=1S/C21H18N2O4/c1-27-21(26)17-11-22-18-8-7-14(9-16(17)18)15-10-19(24)23(20(15)25)12-13-5-3-2-4-6-13/h2-9,11,15,22H,10,12H2,1H3
InChIKeyIZWXWUPSXSJAPO-UHFFFAOYSA-N
XLogP3.00
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tropisetron
CID 656665
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Nortropisetron
CID 10199314
(3Z)-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 5331086
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-3-(methoxycarbonyl)-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 9959716
methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-carboxylate
CID 23647617

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate (CID 67530601) is methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(C3CC(=O)N(Cc4ccccc4)C3=O)cc12.
What is the InChIKey of methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate?
The InChIKey is IZWXWUPSXSJAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-27-21(26)17-11-22-18-8-7-14(9-16(17)18)15-10-19(24)23(20(15)25)12-13-5-3-2-4-6-13/h2-9,11,15,22H,10,12H2,1H3.
What are the key properties of methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate?
methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-1H-indole-3-carboxylate is sourced from PubChem (CID 67530601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).