9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C31H19N5O — CID 140950056

IUPAC9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESc1cc(Oc2ccc3c4ncccc4n4cccc4c3n2)cc(-n2c3ccccc3c3cccnc32)c1
InChIInChI=1S/C31H19N5O/c1-2-11-25-22(9-1)23-10-4-17-33-31(23)36(25)20-7-3-8-21(19-20)37-28-15-14-24-29-26(12-5-16-32-29)35-18-6-13-27(35)30(24)34-28/h1-19H
InChIKeyJGNKPWZKVHRDQG-UHFFFAOYSA-N
MW477.53 g/mol
LogP7.32
Rot. Bonds3

About 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 140950056) has the molecular formula C31H19N5O and a molecular weight of 477.53 g/mol. Its IUPAC name is 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID140950056
Molecular FormulaC31H19N5O
Molecular Weight477.53 g/mol
Exact Mass477.16
IUPAC Name9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESc1cc(Oc2ccc3c4ncccc4n4cccc4c3n2)cc(-n2c3ccccc3c3cccnc32)c1
InChIInChI=1S/C31H19N5O/c1-2-11-25-22(9-1)23-10-4-17-33-31(23)36(25)20-7-3-8-21(19-20)37-28-15-14-24-29-26(12-5-16-32-29)35-18-6-13-27(35)30(24)34-28/h1-19H
InChIKeyJGNKPWZKVHRDQG-UHFFFAOYSA-N
XLogP7.32
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 140950056) is 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is c1cc(Oc2ccc3c4ncccc4n4cccc4c3n2)cc(-n2c3ccccc3c3cccnc32)c1.
What is the InChIKey of 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The InChIKey is JGNKPWZKVHRDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N5O/c1-2-11-25-22(9-1)23-10-4-17-33-31(23)36(25)20-7-3-8-21(19-20)37-28-15-14-24-29-26(12-5-16-32-29)35-18-6-13-27(35)30(24)34-28/h1-19H.
What are the key properties of 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 477.53 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,8,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 140950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).