methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate

C22H23N3O3 — CID 46554484

IUPACmethyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NC(c2ccccc2)c2ccccn2)c(C)c1C(=O)OC
InChIInChI=1S/C22H23N3O3/c1-4-16-18(22(27)28-3)14(2)19(24-16)21(26)25-20(15-10-6-5-7-11-15)17-12-8-9-13-23-17/h5-13,20,24H,4H2,1-3H3,(H,25,26)
InChIKeyFSAXWYKJMADEJB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.59
Rot. Bonds6

About methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46554484) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID46554484
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NC(c2ccccc2)c2ccccn2)c(C)c1C(=O)OC
InChIInChI=1S/C22H23N3O3/c1-4-16-18(22(27)28-3)14(2)19(24-16)21(26)25-20(15-10-6-5-7-11-15)17-12-8-9-13-23-17/h5-13,20,24H,4H2,1-3H3,(H,25,26)
InChIKeyFSAXWYKJMADEJB-UHFFFAOYSA-N
XLogP3.59
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxyethyl 2,4-dimethyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46472214
4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide
CID 36947323
methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 51315314
methyl 2-ethyl-4-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 47056285
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
methyl 5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 134045726
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 2-ethyl-4-methyl-5-[(4-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 35029418
2-ethyl-4-methyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 49318983
3,5-dimethoxy-N-[(R)-phenyl(pyridin-2-yl)methyl]benzamide
CID 25392445
methyl 5-(1-cyclopropylethylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 47123942
4,5-dimethyl-N-[phenyl(pyridin-2-yl)methyl]-1H-indole-2-carboxamide
CID 86963672

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 46554484) is methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NC(c2ccccc2)c2ccccn2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FSAXWYKJMADEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-16-18(22(27)28-3)14(2)19(24-16)21(26)25-20(15-10-6-5-7-11-15)17-12-8-9-13-23-17/h5-13,20,24H,4H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46554484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).