2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H23BrN2O5 — CID 30204257

IUPAC2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c(Br)c1
InChIInChI=1S/C20H23BrN2O5/c1-10(2)28-19(25)17-12(4)18(22-13(17)5)20(26)27-9-16(24)23-15-7-6-11(3)8-14(15)21/h6-8,10,22H,9H2,1-5H3,(H,23,24)
InChIKeyUPCRBYOVJPCIGM-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.06
Rot. Bonds6

About 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 30204257) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID30204257
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c(Br)c1
InChIInChI=1S/C20H23BrN2O5/c1-10(2)28-19(25)17-12(4)18(22-13(17)5)20(26)27-9-16(24)23-15-7-6-11(3)8-14(15)21/h6-8,10,22H,9H2,1-5H3,(H,23,24)
InChIKeyUPCRBYOVJPCIGM-UHFFFAOYSA-N
XLogP4.06
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500473
4-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278743
2-O-[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30204417
2-O-[2-(3-chloroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508957
2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 40688476
2-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55357639
2-O-[2-(tert-butylamino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508633
2-O-ethyl 4-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601280
2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9487379
2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508650
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5057113
2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 30204257) is 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is Cc1ccc(NC(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c(Br)c1.
What is the InChIKey of 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UPCRBYOVJPCIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-10(2)28-19(25)17-12(4)18(22-13(17)5)20(26)27-9-16(24)23-15-7-6-11(3)8-14(15)21/h6-8,10,22H,9H2,1-5H3,(H,23,24).
What are the key properties of 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 451.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 30204257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).