1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid

C20H11BrFNO4 — CID 100817609

IUPAC1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(C(=O)c2ccc(-c3ccc(F)cc3Br)o2)c2ccccc12
InChIInChI=1S/C20H11BrFNO4/c21-15-9-11(22)5-6-13(15)17-7-8-18(27-17)19(24)23-10-14(20(25)26)12-3-1-2-4-16(12)23/h1-10H,(H,25,26)
InChIKeyICKJUMCCJUXRFX-UHFFFAOYSA-N
MW428.21 g/mol
LogP5.19
Rot. Bonds3

About 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid

1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid (PubChem CID 100817609) has the molecular formula C20H11BrFNO4 and a molecular weight of 428.21 g/mol. Its IUPAC name is 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
PubChem CID100817609
Molecular FormulaC20H11BrFNO4
Molecular Weight428.21 g/mol
Exact Mass426.99
IUPAC Name1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(C(=O)c2ccc(-c3ccc(F)cc3Br)o2)c2ccccc12
InChIInChI=1S/C20H11BrFNO4/c21-15-9-11(22)5-6-13(15)17-7-8-18(27-17)19(24)23-10-14(20(25)26)12-3-1-2-4-16(12)23/h1-10H,(H,25,26)
InChIKeyICKJUMCCJUXRFX-UHFFFAOYSA-N
XLogP5.19
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.21
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2,4-dibromophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817382
1-[5-(4-bromo-2-chlorophenyl)furan-2-carbonyl]indole-3-carboxamide
CID 100817444
1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817550
1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817354
methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate
CID 100817377
5-(4-amino-2-bromophenyl)furan-2-carboxylic acid
CID 95911190
5-(2,4-dibromophenyl)furan-2-carbonyl chloride
CID 17274076
1-(thiophene-2-carbonyl)indole-3-carboxylic acid
CID 82488295
1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817457
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
[5-(2-bromophenyl)furan-2-yl]-piperidin-1-ylmethanone
CID 50849651
5-(2,4-difluorophenyl)furan-2-carbonyl chloride
CID 82117761

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The IUPAC name of 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid (CID 100817609) is 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid is O=C(O)c1cn(C(=O)c2ccc(-c3ccc(F)cc3Br)o2)c2ccccc12.
What is the InChIKey of 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The InChIKey is ICKJUMCCJUXRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrFNO4/c21-15-9-11(22)5-6-13(15)17-7-8-18(27-17)19(24)23-10-14(20(25)26)12-3-1-2-4-16(12)23/h1-10H,(H,25,26).
What are the key properties of 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid has a molecular weight of 428.21 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid is sourced from PubChem (CID 100817609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).