methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate

C22H15Br2NO4 — CID 100817377

IUPACmethyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c2ccccc12
InChIInChI=1S/C22H15Br2NO4/c1-12-20(22(27)28-2)15-5-3-4-6-17(15)25(12)21(26)19-10-9-18(29-19)14-8-7-13(23)11-16(14)24/h3-11H,1-2H3
InChIKeyREPVAGSXQNKWIL-UHFFFAOYSA-N
MW517.17 g/mol
LogP6.21
Rot. Bonds3

About methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate

methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate (PubChem CID 100817377) has the molecular formula C22H15Br2NO4 and a molecular weight of 517.17 g/mol. Its IUPAC name is methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate
PubChem CID100817377
Molecular FormulaC22H15Br2NO4
Molecular Weight517.17 g/mol
Exact Mass514.94
IUPAC Namemethyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c2ccccc12
InChIInChI=1S/C22H15Br2NO4/c1-12-20(22(27)28-2)15-5-3-4-6-17(15)25(12)21(26)19-10-9-18(29-19)14-8-7-13(23)11-16(14)24/h3-11H,1-2H3
InChIKeyREPVAGSXQNKWIL-UHFFFAOYSA-N
XLogP6.21
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.17
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2,4-dibromophenyl)furan-2-carboxylate
CID 95910400
1-[5-(2,4-dibromophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817382
methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690800
5-(2,4-dibromophenyl)furan-2-carbonyl chloride
CID 17274076
2-methyl-1-[5-(3-nitrophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817526
1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817609
methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
CID 91690783
methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
CID 126633002
methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690839
1-[5-(4-bromo-2-chlorophenyl)furan-2-carbonyl]indole-3-carboxamide
CID 100817444
methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170871893
methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate
CID 99967190

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate (CID 100817377) is methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(C(=O)c2ccc(-c3ccc(Br)cc3Br)o2)c2ccccc12.
What is the InChIKey of methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate?
The InChIKey is REPVAGSXQNKWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2NO4/c1-12-20(22(27)28-2)15-5-3-4-6-17(15)25(12)21(26)19-10-9-18(29-19)14-8-7-13(23)11-16(14)24/h3-11H,1-2H3.
What are the key properties of methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate?
methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate has a molecular weight of 517.17 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate is sourced from PubChem (CID 100817377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).