ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate

C31H26N2O2 — CID 90644882

IUPACethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C31H26N2O2/c1-3-35-31(34)25-19-20-26(33-29(25)23-15-9-5-10-16-23)27-21(2)32-30(24-17-11-6-12-18-24)28(27)22-13-7-4-8-14-22/h4-20,32H,3H2,1-2H3
InChIKeyVUSSFVVQNMDDEU-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.56
Rot. Bonds6

About ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate

ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate (PubChem CID 90644882) has the molecular formula C31H26N2O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate
PubChem CID90644882
Molecular FormulaC31H26N2O2
Molecular Weight458.56 g/mol
Exact Mass458.20
IUPAC Nameethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C31H26N2O2/c1-3-35-31(34)25-19-20-26(33-29(25)23-15-9-5-10-16-23)27-21(2)32-30(24-17-11-6-12-18-24)28(27)22-13-7-4-8-14-22/h4-20,32H,3H2,1-2H3
InChIKeyVUSSFVVQNMDDEU-UHFFFAOYSA-N
XLogP7.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate (CID 90644882) is ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate is CCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate?
The InChIKey is VUSSFVVQNMDDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2/c1-3-35-31(34)25-19-20-26(33-29(25)23-15-9-5-10-16-23)27-21(2)32-30(24-17-11-6-12-18-24)28(27)22-13-7-4-8-14-22/h4-20,32H,3H2,1-2H3.
What are the key properties of ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate?
ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate is sourced from PubChem (CID 90644882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).