5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde

C15H14N2O2 — CID 82374168

IUPAC5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1c(C=O)cc(Cc2cc3ccccc3o2)c1N
InChIInChI=1S/C15H14N2O2/c1-17-12(9-18)6-11(15(17)16)8-13-7-10-4-2-3-5-14(10)19-13/h2-7,9H,8,16H2,1H3
InChIKeyRZICFCGROVQQEI-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.76
Rot. Bonds3

About 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde

5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde (PubChem CID 82374168) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde
PubChem CID82374168
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1c(C=O)cc(Cc2cc3ccccc3o2)c1N
InChIInChI=1S/C15H14N2O2/c1-17-12(9-18)6-11(15(17)16)8-13-7-10-4-2-3-5-14(10)19-13/h2-7,9H,8,16H2,1H3
InChIKeyRZICFCGROVQQEI-UHFFFAOYSA-N
XLogP2.76
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(1-benzofuran-2-ylmethyl)-1H-pyrrole-2-carbaldehyde
CID 82374165
4-amino-5-(1-benzofuran-2-ylmethyl)furan-2-carbaldehyde
CID 82374154
2-[(2-methoxyphenyl)methyl]-1-benzofuran
CID 21435281
1-benzofuran-2-carbaldehyde;methanamine
CID 143075109
1-benzofuran-2-ylmethyl formate
CID 18617223
CID 156725408
CID 156725408
2-(1-benzofuran-2-ylmethoxymethyl)-1-benzofuran
CID 151118650
3-(1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 114733511
1-(1-benzofuran-2-yl)propan-2-imine
CID 91044336
N'-(1-benzofuran-2-ylmethyl)-N,N,N'-triethylethane-1,2-diamine
CID 30734803
2-[2-[1-benzofuran-2-ylmethyl(methyl)sulfamoyl]phenyl]-N-hydroxyacetamide
CID 18413981
1-benzofuran-2-ylmethyl 2-ethylbutanoate
CID 86918284

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde (CID 82374168) is 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde is Cn1c(C=O)cc(Cc2cc3ccccc3o2)c1N.
What is the InChIKey of 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde?
The InChIKey is RZICFCGROVQQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-17-12(9-18)6-11(15(17)16)8-13-7-10-4-2-3-5-14(10)19-13/h2-7,9H,8,16H2,1H3.
What are the key properties of 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde?
5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde has a molecular weight of 254.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1-benzofuran-2-ylmethyl)-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 82374168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).