1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C19H15BrF2N4O — CID 101400769

IUPAC1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)(Cn1ccc2ccc(Br)cc21)c1ccc(F)cc1F
InChIInChI=1S/C19H15BrF2N4O/c20-14-2-1-13-5-6-25(18(13)7-14)9-19(27,10-26-12-23-11-24-26)16-4-3-15(21)8-17(16)22/h1-8,11-12,27H,9-10H2
InChIKeyHTZIUJGTFMRBSH-UHFFFAOYSA-N
MW433.26 g/mol
LogP3.86
Rot. Bonds5

About 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 101400769) has the molecular formula C19H15BrF2N4O and a molecular weight of 433.26 g/mol. Its IUPAC name is 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID101400769
Molecular FormulaC19H15BrF2N4O
Molecular Weight433.26 g/mol
Exact Mass432.04
IUPAC Name1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)(Cn1ccc2ccc(Br)cc21)c1ccc(F)cc1F
InChIInChI=1S/C19H15BrF2N4O/c20-14-2-1-13-5-6-25(18(13)7-14)9-19(27,10-26-12-23-11-24-26)16-4-3-15(21)8-17(16)22/h1-8,11-12,27H,9-10H2
InChIKeyHTZIUJGTFMRBSH-UHFFFAOYSA-N
XLogP3.86
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 101400769) is 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cn1cncn1)(Cn1ccc2ccc(Br)cc21)c1ccc(F)cc1F.
What is the InChIKey of 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is HTZIUJGTFMRBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N4O/c20-14-2-1-13-5-6-25(18(13)7-14)9-19(27,10-26-12-23-11-24-26)16-4-3-15(21)8-17(16)22/h1-8,11-12,27H,9-10H2.
What are the key properties of 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 433.26 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromoindol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 101400769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).