5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole

C20H12BrF3N2 — CID 18175250

IUPAC5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole
SMILESFC(F)(F)c1cccc(-c2[nH]c3ccc(Br)cc3c2-c2ccncc2)c1
InChIInChI=1S/C20H12BrF3N2/c21-15-4-5-17-16(11-15)18(12-6-8-25-9-7-12)19(26-17)13-2-1-3-14(10-13)20(22,23)24/h1-11,26H
InChIKeyKNHKOIPCLDGWJC-UHFFFAOYSA-N
MW417.23 g/mol
LogP6.68
Rot. Bonds2

About 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole

5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole (PubChem CID 18175250) has the molecular formula C20H12BrF3N2 and a molecular weight of 417.23 g/mol. Its IUPAC name is 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole
PubChem CID18175250
Molecular FormulaC20H12BrF3N2
Molecular Weight417.23 g/mol
Exact Mass416.01
IUPAC Name5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole
SMILESFC(F)(F)c1cccc(-c2[nH]c3ccc(Br)cc3c2-c2ccncc2)c1
InChIInChI=1S/C20H12BrF3N2/c21-15-4-5-17-16(11-15)18(12-6-8-25-9-7-12)19(26-17)13-2-1-3-14(10-13)20(22,23)24/h1-11,26H
InChIKeyKNHKOIPCLDGWJC-UHFFFAOYSA-N
XLogP6.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.23
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole?
The IUPAC name of 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole (CID 18175250) is 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole?
The canonical SMILES for 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole is FC(F)(F)c1cccc(-c2[nH]c3ccc(Br)cc3c2-c2ccncc2)c1.
What is the InChIKey of 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole?
The InChIKey is KNHKOIPCLDGWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N2/c21-15-4-5-17-16(11-15)18(12-6-8-25-9-7-12)19(26-17)13-2-1-3-14(10-13)20(22,23)24/h1-11,26H.
What are the key properties of 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole?
5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole has a molecular weight of 417.23 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]-1H-indole is sourced from PubChem (CID 18175250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).