ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

C20H14BrNO3S — CID 139234268

IUPACethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)s2)n2ccc3ccccc3c12
InChIInChI=1S/C20H14BrNO3S/c1-2-25-20(24)14-11-15(19(23)16-7-8-17(21)26-16)22-10-9-12-5-3-4-6-13(12)18(14)22/h3-11H,2H2,1H3
InChIKeyLEWLRXOEMSEGDG-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.32
Rot. Bonds4

About ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 139234268) has the molecular formula C20H14BrNO3S and a molecular weight of 428.31 g/mol. Its IUPAC name is ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID139234268
Molecular FormulaC20H14BrNO3S
Molecular Weight428.31 g/mol
Exact Mass426.99
IUPAC Nameethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)s2)n2ccc3ccccc3c12
InChIInChI=1S/C20H14BrNO3S/c1-2-25-20(24)14-11-15(19(23)16-7-8-17(21)26-16)22-10-9-12-5-3-4-6-13(12)18(14)22/h3-11H,2H2,1H3
InChIKeyLEWLRXOEMSEGDG-UHFFFAOYSA-N
XLogP5.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[5-(4-methoxyphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 139234271
ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 139234273
1-(1-propanoylpyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
CID 164946208
methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 25189390
(5-bromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone
CID 63496583
1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
CID 171714424
methyl 3-chloropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287162
ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 980306
ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
CID 101053717
3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 139234262
ethyl 5-benzoyl-1-methylpyrrolo[1,2-a]imidazole-7-carboxylate
CID 44720421
ethyl 7-(thiophene-2-carbonyl)-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4160728

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 139234268) is ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Br)s2)n2ccc3ccccc3c12.
What is the InChIKey of ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is LEWLRXOEMSEGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO3S/c1-2-25-20(24)14-11-15(19(23)16-7-8-17(21)26-16)22-10-9-12-5-3-4-6-13(12)18(14)22/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 428.31 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromothiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 139234268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).