[2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate

C19H18N2O2 — CID 175256085

IUPAC[2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate
SMILESCC(=O)OCn1c(-c2ccccc2)ccc1-c1ccc(N)cc1
InChIInChI=1S/C19H18N2O2/c1-14(22)23-13-21-18(15-5-3-2-4-6-15)11-12-19(21)16-7-9-17(20)10-8-16/h2-12H,13,20H2,1H3
InChIKeyHQSYRRKOYHUKLT-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.92
Rot. Bonds4

About [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate

[2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate (PubChem CID 175256085) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate
PubChem CID175256085
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name[2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate
SMILESCC(=O)OCn1c(-c2ccccc2)ccc1-c1ccc(N)cc1
InChIInChI=1S/C19H18N2O2/c1-14(22)23-13-21-18(15-5-3-2-4-6-15)11-12-19(21)16-7-9-17(20)10-8-16/h2-12H,13,20H2,1H3
InChIKeyHQSYRRKOYHUKLT-UHFFFAOYSA-N
XLogP3.92
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate?
The IUPAC name of [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate (CID 175256085) is [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate.
What is the SMILES notation for [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate?
The canonical SMILES for [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate is CC(=O)OCn1c(-c2ccccc2)ccc1-c1ccc(N)cc1.
What is the InChIKey of [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate?
The InChIKey is HQSYRRKOYHUKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14(22)23-13-21-18(15-5-3-2-4-6-15)11-12-19(21)16-7-9-17(20)10-8-16/h2-12H,13,20H2,1H3.
What are the key properties of [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate?
[2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate has a molecular weight of 306.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate is sourced from PubChem (CID 175256085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).