2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde

C19H17NO — CID 4767653

IUPAC2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde
SMILESCc1cccc(-n2c(-c3ccccc3)cc(C=O)c2C)c1
InChIInChI=1S/C19H17NO/c1-14-7-6-10-18(11-14)20-15(2)17(13-21)12-19(20)16-8-4-3-5-9-16/h3-13H,1-2H3
InChIKeyTZCRGHBTIXNYSU-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.57
Rot. Bonds3

About 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde

2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde (PubChem CID 4767653) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde
PubChem CID4767653
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde
SMILESCc1cccc(-n2c(-c3ccccc3)cc(C=O)c2C)c1
InChIInChI=1S/C19H17NO/c1-14-7-6-10-18(11-14)20-15(2)17(13-21)12-19(20)16-8-4-3-5-9-16/h3-13H,1-2H3
InChIKeyTZCRGHBTIXNYSU-UHFFFAOYSA-N
XLogP4.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde (CID 4767653) is 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde is Cc1cccc(-n2c(-c3ccccc3)cc(C=O)c2C)c1.
What is the InChIKey of 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde?
The InChIKey is TZCRGHBTIXNYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO/c1-14-7-6-10-18(11-14)20-15(2)17(13-21)12-19(20)16-8-4-3-5-9-16/h3-13H,1-2H3.
What are the key properties of 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde?
2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde has a molecular weight of 275.35 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylphenyl)-5-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 4767653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).