methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H28N2O3 — CID 55335094

IUPACmethyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C21H28N2O3/c1-11(2)15-9-8-10-16(12(3)4)19(15)23-20(24)18-13(5)17(14(6)22-18)21(25)26-7/h8-12,22H,1-7H3,(H,23,24)
InChIKeyKMDJTPGXHPCSFX-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.92
Rot. Bonds5

About methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55335094) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55335094
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C21H28N2O3/c1-11(2)15-9-8-10-16(12(3)4)19(15)23-20(24)18-13(5)17(14(6)22-18)21(25)26-7/h8-12,22H,1-7H3,(H,23,24)
InChIKeyKMDJTPGXHPCSFX-UHFFFAOYSA-N
XLogP4.92
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

4-acetyl-3,5-dimethyl-N-(2-methyl-6-propan-2-ylphenyl)-1H-pyrrole-2-carboxamide
CID 112789086
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
4-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60527517
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
4-acetyl-3,5-dimethyl-N-(3-propan-2-ylphenyl)-1H-pyrrole-2-carboxamide
CID 36567496
methyl 2,4-dimethyl-5-[(3-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 18106984
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
methyl 2,4-dimethyl-5-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 51575049
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
4-acetyl-N-(2-ethyl-6-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 5066932
methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26114629

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55335094) is methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2c(C(C)C)cccc2C(C)C)c1C.
What is the InChIKey of methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KMDJTPGXHPCSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-11(2)15-9-8-10-16(12(3)4)19(15)23-20(24)18-13(5)17(14(6)22-18)21(25)26-7/h8-12,22H,1-7H3,(H,23,24).
What are the key properties of methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55335094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).