7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol

C13H6BrClF3N3O — CID 177096100

IUPAC7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol
SMILESOc1ccc2c(-c3nc(Cl)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C13H6BrClF3N3O/c14-9-8(22)2-1-5-6(3-19-11(5)9)10-7(13(16,17)18)4-20-12(15)21-10/h1-4,19,22H
InChIKeyFXRPRPPDPFMLAW-UHFFFAOYSA-N
MW392.56 g/mol
LogP4.77
Rot. Bonds1

About 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol

7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol (PubChem CID 177096100) has the molecular formula C13H6BrClF3N3O and a molecular weight of 392.56 g/mol. Its IUPAC name is 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol.

Molecular Properties

Compound Name7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol
PubChem CID177096100
Molecular FormulaC13H6BrClF3N3O
Molecular Weight392.56 g/mol
Exact Mass390.93
IUPAC Name7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol
SMILESOc1ccc2c(-c3nc(Cl)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C13H6BrClF3N3O/c14-9-8(22)2-1-5-6(3-19-11(5)9)10-7(13(16,17)18)4-20-12(15)21-10/h1-4,19,22H
InChIKeyFXRPRPPDPFMLAW-UHFFFAOYSA-N
XLogP4.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol?
The IUPAC name of 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol (CID 177096100) is 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol.
What is the SMILES notation for 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol?
The canonical SMILES for 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol is Oc1ccc2c(-c3nc(Cl)ncc3C(F)(F)F)c[nH]c2c1Br.
What is the InChIKey of 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol?
The InChIKey is FXRPRPPDPFMLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF3N3O/c14-9-8(22)2-1-5-6(3-19-11(5)9)10-7(13(16,17)18)4-20-12(15)21-10/h1-4,19,22H.
What are the key properties of 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol?
7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol has a molecular weight of 392.56 g/mol, XLogP of 4.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol is sourced from PubChem (CID 177096100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).