[3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate

C20H18N2O2 — CID 44533209

IUPAC[3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate
SMILESCN1CC=C(c2c[nH]c3ccc(OC(=O)c4ccccc4)cc23)C1
InChIInChI=1S/C20H18N2O2/c1-22-10-9-15(13-22)18-12-21-19-8-7-16(11-17(18)19)24-20(23)14-5-3-2-4-6-14/h2-9,11-12,21H,10,13H2,1H3
InChIKeyZHVJETJXAIWOHQ-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.72
Rot. Bonds3

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

[3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate (PubChem CID 44533209) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate.

Molecular Properties

Compound Name[3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate
PubChem CID44533209
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name[3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate
SMILESCN1CC=C(c2c[nH]c3ccc(OC(=O)c4ccccc4)cc23)C1
InChIInChI=1S/C20H18N2O2/c1-22-10-9-15(13-22)18-12-21-19-8-7-16(11-17(18)19)24-20(23)14-5-3-2-4-6-14/h2-9,11-12,21H,10,13H2,1H3
InChIKeyZHVJETJXAIWOHQ-UHFFFAOYSA-N
XLogP3.72
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate?
The IUPAC name of [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate (CID 44533209) is [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate.
What is the SMILES notation for [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate?
The canonical SMILES for [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate is CN1CC=C(c2c[nH]c3ccc(OC(=O)c4ccccc4)cc23)C1.
What is the InChIKey of [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate?
The InChIKey is ZHVJETJXAIWOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-22-10-9-15(13-22)18-12-21-19-8-7-16(11-17(18)19)24-20(23)14-5-3-2-4-6-14/h2-9,11-12,21H,10,13H2,1H3.
What are the key properties of [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate?
[3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate has a molecular weight of 318.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-2,5-dihydropyrrol-3-yl)-1H-indol-5-yl] benzoate is sourced from PubChem (CID 44533209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).