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

C20H11ClFNO4 — CID 100817350

IUPAC1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c2ccccc12
InChIInChI=1S/C20H11ClFNO4/c21-14-9-11(5-6-15(14)22)17-7-8-18(27-17)19(24)23-10-13(20(25)26)12-3-1-2-4-16(12)23/h1-10H,(H,25,26)
InChIKeyZMDCFHNGYMVQBC-UHFFFAOYSA-N
MW383.76 g/mol
LogP5.08
Rot. Bonds3

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

1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid (PubChem CID 100817350) has the molecular formula C20H11ClFNO4 and a molecular weight of 383.76 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
PubChem CID100817350
Molecular FormulaC20H11ClFNO4
Molecular Weight383.76 g/mol
Exact Mass383.04
IUPAC Name1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c2ccccc12
InChIInChI=1S/C20H11ClFNO4/c21-14-9-11(5-6-15(14)22)17-7-8-18(27-17)19(24)23-10-13(20(25)26)12-3-1-2-4-16(12)23/h1-10H,(H,25,26)
InChIKeyZMDCFHNGYMVQBC-UHFFFAOYSA-N
XLogP5.08
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The IUPAC name of 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid (CID 100817350) is 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid is O=C(O)c1cn(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c2ccccc12.
What is the InChIKey of 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The InChIKey is ZMDCFHNGYMVQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFNO4/c21-14-9-11(5-6-15(14)22)17-7-8-18(27-17)19(24)23-10-13(20(25)26)12-3-1-2-4-16(12)23/h1-10H,(H,25,26).
What are the key properties of 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid has a molecular weight of 383.76 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid is sourced from PubChem (CID 100817350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).