1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole

C14H9BrClF2N3O — CID 175788822

IUPAC1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole
SMILESCOc1nc(-n2ccc3ccc(Cl)cc32)nc(C(F)F)c1Br
InChIInChI=1S/C14H9BrClF2N3O/c1-22-13-10(15)11(12(17)18)19-14(20-13)21-5-4-7-2-3-8(16)6-9(7)21/h2-6,12H,1H3
InChIKeyCJBVLRDFXUPCRN-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.78
Rot. Bonds3

About 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole

1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole (PubChem CID 175788822) has the molecular formula C14H9BrClF2N3O and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole.

Molecular Properties

Compound Name1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole
PubChem CID175788822
Molecular FormulaC14H9BrClF2N3O
Molecular Weight388.60 g/mol
Exact Mass386.96
IUPAC Name1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole
SMILESCOc1nc(-n2ccc3ccc(Cl)cc32)nc(C(F)F)c1Br
InChIInChI=1S/C14H9BrClF2N3O/c1-22-13-10(15)11(12(17)18)19-14(20-13)21-5-4-7-2-3-8(16)6-9(7)21/h2-6,12H,1H3
InChIKeyCJBVLRDFXUPCRN-UHFFFAOYSA-N
XLogP4.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole?
The IUPAC name of 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole (CID 175788822) is 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole.
What is the SMILES notation for 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole?
The canonical SMILES for 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole is COc1nc(-n2ccc3ccc(Cl)cc32)nc(C(F)F)c1Br.
What is the InChIKey of 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole?
The InChIKey is CJBVLRDFXUPCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF2N3O/c1-22-13-10(15)11(12(17)18)19-14(20-13)21-5-4-7-2-3-8(16)6-9(7)21/h2-6,12H,1H3.
What are the key properties of 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole?
1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole has a molecular weight of 388.60 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(difluoromethyl)-6-methoxypyrimidin-2-yl]-6-chloroindole is sourced from PubChem (CID 175788822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).