methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate

C21H19N3O4 — CID 4800668

IUPACmethyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C21H19N3O4/c1-28-20(26)14-8-6-13(7-9-14)12-24-19(25)18(23-21(24)27)10-15-11-22-17-5-3-2-4-16(15)17/h2-9,11,18,22H,10,12H2,1H3,(H,23,27)
InChIKeyHNHNZJPDTDTDPW-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.62
Rot. Bonds5

About methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate

methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate (PubChem CID 4800668) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
PubChem CID4800668
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C21H19N3O4/c1-28-20(26)14-8-6-13(7-9-14)12-24-19(25)18(23-21(24)27)10-15-11-22-17-5-3-2-4-16(15)17/h2-9,11,18,22H,10,12H2,1H3,(H,23,27)
InChIKeyHNHNZJPDTDTDPW-UHFFFAOYSA-N
XLogP2.62
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate (CID 4800668) is methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1.
What is the InChIKey of methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The InChIKey is HNHNZJPDTDTDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-28-20(26)14-8-6-13(7-9-14)12-24-19(25)18(23-21(24)27)10-15-11-22-17-5-3-2-4-16(15)17/h2-9,11,18,22H,10,12H2,1H3,(H,23,27).
What are the key properties of methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 4800668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).