6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole

C12H9Cl2FINO — CID 170426574

IUPAC6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole
SMILESFC1CC(Oc2cc(Cl)c(Cl)c3[nH]cc(I)c23)C1
InChIInChI=1S/C12H9Cl2FINO/c13-7-3-9(18-6-1-5(15)2-6)10-8(16)4-17-12(10)11(7)14/h3-6,17H,1-2H2
InChIKeyQJNWMUUKKIPKEP-UHFFFAOYSA-N
MW400.02 g/mol
LogP4.96
Rot. Bonds2

About 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole

6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole (PubChem CID 170426574) has the molecular formula C12H9Cl2FINO and a molecular weight of 400.02 g/mol. Its IUPAC name is 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole.

Molecular Properties

Compound Name6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole
PubChem CID170426574
Molecular FormulaC12H9Cl2FINO
Molecular Weight400.02 g/mol
Exact Mass398.91
IUPAC Name6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole
SMILESFC1CC(Oc2cc(Cl)c(Cl)c3[nH]cc(I)c23)C1
InChIInChI=1S/C12H9Cl2FINO/c13-7-3-9(18-6-1-5(15)2-6)10-8(16)4-17-12(10)11(7)14/h3-6,17H,1-2H2
InChIKeyQJNWMUUKKIPKEP-UHFFFAOYSA-N
XLogP4.96
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.02
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole?
The IUPAC name of 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole (CID 170426574) is 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole.
What is the SMILES notation for 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole?
The canonical SMILES for 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole is FC1CC(Oc2cc(Cl)c(Cl)c3[nH]cc(I)c23)C1.
What is the InChIKey of 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole?
The InChIKey is QJNWMUUKKIPKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FINO/c13-7-3-9(18-6-1-5(15)2-6)10-8(16)4-17-12(10)11(7)14/h3-6,17H,1-2H2.
What are the key properties of 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole?
6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole has a molecular weight of 400.02 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-3-iodo-1H-indole is sourced from PubChem (CID 170426574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).