(3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one

C22H14BrFN4O — CID 139121972

IUPAC(3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(c1ccc(F)cc1)n1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C22H14BrFN4O/c23-16-9-5-14(6-10-16)20-13-28(27-26-20)22(15-7-11-17(24)12-8-15)18-3-1-2-4-19(18)25-21(22)29/h1-13H,(H,25,29)/t22-/m0/s1
InChIKeyHFCRUQQXFJPHPP-QFIPXVFZSA-N
MW449.28 g/mol
LogP4.59
Rot. Bonds3

About (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one

(3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one (PubChem CID 139121972) has the molecular formula C22H14BrFN4O and a molecular weight of 449.28 g/mol. Its IUPAC name is (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one
PubChem CID139121972
Molecular FormulaC22H14BrFN4O
Molecular Weight449.28 g/mol
Exact Mass448.03
IUPAC Name(3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(c1ccc(F)cc1)n1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C22H14BrFN4O/c23-16-9-5-14(6-10-16)20-13-28(27-26-20)22(15-7-11-17(24)12-8-15)18-3-1-2-4-19(18)25-21(22)29/h1-13H,(H,25,29)/t22-/m0/s1
InChIKeyHFCRUQQXFJPHPP-QFIPXVFZSA-N
XLogP4.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one (CID 139121972) is (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one is O=C1Nc2ccccc2[C@]1(c1ccc(F)cc1)n1cc(-c2ccc(Br)cc2)nn1.
What is the InChIKey of (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one?
The InChIKey is HFCRUQQXFJPHPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H14BrFN4O/c23-16-9-5-14(6-10-16)20-13-28(27-26-20)22(15-7-11-17(24)12-8-15)18-3-1-2-4-19(18)25-21(22)29/h1-13H,(H,25,29)/t22-/m0/s1.
What are the key properties of (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one?
(3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one has a molecular weight of 449.28 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-bromophenyl)triazol-1-yl]-3-(4-fluorophenyl)-1H-indol-2-one is sourced from PubChem (CID 139121972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).