4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline

C21H17N5O — CID 46234509

IUPAC4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3n2)ccc1N
InChIInChI=1S/C21H17N5O/c1-27-19-9-13(2-4-16(19)22)18-11-25-21-20(26-18)15(10-24-21)12-3-5-17-14(8-12)6-7-23-17/h2-11,23H,22H2,1H3,(H,24,25)
InChIKeyOXKSBVDGXACCCO-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.36
Rot. Bonds3

About 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline

4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline (PubChem CID 46234509) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline.

Molecular Properties

Compound Name4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline
PubChem CID46234509
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3n2)ccc1N
InChIInChI=1S/C21H17N5O/c1-27-19-9-13(2-4-16(19)22)18-11-25-21-20(26-18)15(10-24-21)12-3-5-17-14(8-12)6-7-23-17/h2-11,23H,22H2,1H3,(H,24,25)
InChIKeyOXKSBVDGXACCCO-UHFFFAOYSA-N
XLogP4.36
TPSA92.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline?
The IUPAC name of 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline (CID 46234509) is 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline.
What is the SMILES notation for 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline?
The canonical SMILES for 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline is COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3n2)ccc1N.
What is the InChIKey of 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline?
The InChIKey is OXKSBVDGXACCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-27-19-9-13(2-4-16(19)22)18-11-25-21-20(26-18)15(10-24-21)12-3-5-17-14(8-12)6-7-23-17/h2-11,23H,22H2,1H3,(H,24,25).
What are the key properties of 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline?
4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline has a molecular weight of 355.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1H-indol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methoxyaniline is sourced from PubChem (CID 46234509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).