4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one

C26H24N6O2 — CID 137211086

IUPAC4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one
SMILESCC1(C)OCCN(c2cccc(-c3cc(-c4cc5ccccc5[nH]4)c4c(N)ncnn34)c2)C1=O
InChIInChI=1S/C26H24N6O2/c1-26(2)25(33)31(10-11-34-26)18-8-5-7-17(12-18)22-14-19(23-24(27)28-15-29-32(22)23)21-13-16-6-3-4-9-20(16)30-21/h3-9,12-15,30H,10-11H2,1-2H3,(H2,27,28,29)
InChIKeyDWDBPWMLJAXYTK-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.27
Rot. Bonds3

About 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one

4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one (PubChem CID 137211086) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one.

Molecular Properties

Compound Name4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one
PubChem CID137211086
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one
SMILESCC1(C)OCCN(c2cccc(-c3cc(-c4cc5ccccc5[nH]4)c4c(N)ncnn34)c2)C1=O
InChIInChI=1S/C26H24N6O2/c1-26(2)25(33)31(10-11-34-26)18-8-5-7-17(12-18)22-14-19(23-24(27)28-15-29-32(22)23)21-13-16-6-3-4-9-20(16)30-21/h3-9,12-15,30H,10-11H2,1-2H3,(H2,27,28,29)
InChIKeyDWDBPWMLJAXYTK-UHFFFAOYSA-N
XLogP4.27
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one?
The IUPAC name of 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one (CID 137211086) is 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one.
What is the SMILES notation for 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one?
The canonical SMILES for 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one is CC1(C)OCCN(c2cccc(-c3cc(-c4cc5ccccc5[nH]4)c4c(N)ncnn34)c2)C1=O.
What is the InChIKey of 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one?
The InChIKey is DWDBPWMLJAXYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-26(2)25(33)31(10-11-34-26)18-8-5-7-17(12-18)22-14-19(23-24(27)28-15-29-32(22)23)21-13-16-6-3-4-9-20(16)30-21/h3-9,12-15,30H,10-11H2,1-2H3,(H2,27,28,29).
What are the key properties of 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one?
4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one has a molecular weight of 452.52 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-5-(1H-indol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one is sourced from PubChem (CID 137211086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).