2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine

C26H26N4O2 — CID 46234506

IUPAC2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)ccc1OCCN(C)C
InChIInChI=1S/C26H26N4O2/c1-30(2)10-11-32-24-7-5-17(14-25(24)31-3)20-13-21-22(16-29-26(21)28-15-20)18-4-6-23-19(12-18)8-9-27-23/h4-9,12-16,27H,10-11H2,1-3H3,(H,28,29)
InChIKeyMLPIPCKQZXPCSX-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.33
Rot. Bonds7

About 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine

2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine (PubChem CID 46234506) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine
PubChem CID46234506
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)ccc1OCCN(C)C
InChIInChI=1S/C26H26N4O2/c1-30(2)10-11-32-24-7-5-17(14-25(24)31-3)20-13-21-22(16-29-26(21)28-15-20)18-4-6-23-19(12-18)8-9-27-23/h4-9,12-16,27H,10-11H2,1-3H3,(H,28,29)
InChIKeyMLPIPCKQZXPCSX-UHFFFAOYSA-N
XLogP5.33
TPSA66.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine (CID 46234506) is 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine is COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)ccc1OCCN(C)C.
What is the InChIKey of 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine?
The InChIKey is MLPIPCKQZXPCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-30(2)10-11-32-24-7-5-17(14-25(24)31-3)20-13-21-22(16-29-26(21)28-15-20)18-4-6-23-19(12-18)8-9-27-23/h4-9,12-16,27H,10-11H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine?
2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine has a molecular weight of 426.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 46234506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).