methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate

C21H19NO3 — CID 14962123

IUPACmethyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCC1=C(C(=CN1)C(=O)C2=CC=CC=C2CC3=CC=CC=C3)C(=O)OC
InChIInChI=1S/C21H19NO3/c1-14-19(21(24)25-2)18(13-22-14)20(23)17-11-7-6-10-16(17)12-15-8-4-3-5-9-15/h3-11,13,22H,12H2,1-2H3
InChIKeyKWKOLTUMXWUTKY-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.20
Rot. Bonds6

About methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate

methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 14962123) has the molecular formula C21H19NO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID14962123
Molecular FormulaC21H19NO3
Molecular Weight333.40 g/mol
Exact Mass333.14
IUPAC Namemethyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCC1=C(C(=CN1)C(=O)C2=CC=CC=C2CC3=CC=CC=C3)C(=O)OC
InChIInChI=1S/C21H19NO3/c1-14-19(21(24)25-2)18(13-22-14)20(23)17-11-7-6-10-16(17)12-15-8-4-3-5-9-15/h3-11,13,22H,12H2,1-2H3
InChIKeyKWKOLTUMXWUTKY-UHFFFAOYSA-N
XLogP4.20
TPSA59.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity472

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl indole-3-carboxylate
CID 589098
methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate
CID 3423
Ethyl 2-methyl-4-phenyl-1h-pyrrole-3-carboxylate
CID 230431
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
2-Methyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester
CID 910657
Ethyl Indole-3-carboxylate
CID 247965
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
benzyl N-[2-(4,7-dioxo-4,7-dihydro-1H-indol-3-yl)ethyl]carbamate
CID 24825244
ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
CID 2526776
methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 691293
methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate
CID 10361221
methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 14962120

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 14962123) is methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate is CC1=C(C(=CN1)C(=O)C2=CC=CC=C2CC3=CC=CC=C3)C(=O)OC.
What is the InChIKey of methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is KWKOLTUMXWUTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-19(21(24)25-2)18(13-22-14)20(23)17-11-7-6-10-16(17)12-15-8-4-3-5-9-15/h3-11,13,22H,12H2,1-2H3.
What are the key properties of methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate?
methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 333.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14962123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).