methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C20H23BrN2O5 — CID 55862478

IUPACmethyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)c(C)c1C(=O)OC
InChIInChI=1S/C20H23BrN2O5/c1-5-14-17(20(25)26-4)10(2)18(23-14)19(24)22-11(3)12-8-15-16(9-13(12)21)28-7-6-27-15/h8-9,11,23H,5-7H2,1-4H3,(H,22,24)
InChIKeyXKEUXBSSMNVMOA-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.70
Rot. Bonds5

About methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55862478) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55862478
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Namemethyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)c(C)c1C(=O)OC
InChIInChI=1S/C20H23BrN2O5/c1-5-14-17(20(25)26-4)10(2)18(23-14)19(24)22-11(3)12-8-15-16(9-13(12)21)28-7-6-27-15/h8-9,11,23H,5-7H2,1-4H3,(H,22,24)
InChIKeyXKEUXBSSMNVMOA-UHFFFAOYSA-N
XLogP3.70
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55888929
methyl 5-(1-cyclopropylethylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 47123942
methyl 5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 134045726
2-O-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208806
methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55439808
methyl 5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31284498
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 55862096

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 55862478) is methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is XKEUXBSSMNVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-5-14-17(20(25)26-4)10(2)18(23-14)19(24)22-11(3)12-8-15-16(9-13(12)21)28-7-6-27-15/h8-9,11,23H,5-7H2,1-4H3,(H,22,24).
What are the key properties of methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55862478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).