methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate

C21H13ClFNO4 — CID 100817353

IUPACmethyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c2ccccc12
InChIInChI=1S/C21H13ClFNO4/c1-27-21(26)14-11-24(17-5-3-2-4-13(14)17)20(25)19-9-8-18(28-19)12-6-7-16(23)15(22)10-12/h2-11H,1H3
InChIKeyFZZXOSASBWKCMI-UHFFFAOYSA-N
MW397.79 g/mol
LogP5.17
Rot. Bonds3

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

methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate (PubChem CID 100817353) has the molecular formula C21H13ClFNO4 and a molecular weight of 397.79 g/mol. Its IUPAC name is methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate
PubChem CID100817353
Molecular FormulaC21H13ClFNO4
Molecular Weight397.79 g/mol
Exact Mass397.05
IUPAC Namemethyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c2ccccc12
InChIInChI=1S/C21H13ClFNO4/c1-27-21(26)14-11-24(17-5-3-2-4-13(14)17)20(25)19-9-8-18(28-19)12-6-7-16(23)15(22)10-12/h2-11H,1H3
InChIKeyFZZXOSASBWKCMI-UHFFFAOYSA-N
XLogP5.17
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.79
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate (CID 100817353) is methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate is COC(=O)c1cn(C(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)c2ccccc12.
What is the InChIKey of methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate?
The InChIKey is FZZXOSASBWKCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNO4/c1-27-21(26)14-11-24(17-5-3-2-4-13(14)17)20(25)19-9-8-18(28-19)12-6-7-16(23)15(22)10-12/h2-11H,1H3.
What are the key properties of methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate?
methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate has a molecular weight of 397.79 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylate is sourced from PubChem (CID 100817353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).