5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C21H13N5 — CID 130353312

IUPAC5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ccc2c(c1)[nH]c1nc(-c3cc4[nH]c5ccncc5c4cn3)ccc12
InChIInChI=1S/C21H13N5/c1-2-4-16-12(3-1)13-5-6-18(26-21(13)25-16)20-9-19-15(11-23-20)14-10-22-8-7-17(14)24-19/h1-11,24H,(H,25,26)
InChIKeyQGSGKBGOEGEMLI-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.81
Rot. Bonds1

About 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 130353312) has the molecular formula C21H13N5 and a molecular weight of 335.37 g/mol. Its IUPAC name is 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID130353312
Molecular FormulaC21H13N5
Molecular Weight335.37 g/mol
Exact Mass335.12
IUPAC Name5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ccc2c(c1)[nH]c1nc(-c3cc4[nH]c5ccncc5c4cn3)ccc12
InChIInChI=1S/C21H13N5/c1-2-4-16-12(3-1)13-5-6-18(26-21(13)25-16)20-9-19-15(11-23-20)14-10-22-8-7-17(14)24-19/h1-11,24H,(H,25,26)
InChIKeyQGSGKBGOEGEMLI-UHFFFAOYSA-N
XLogP4.81
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 130353312) is 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1ccc2c(c1)[nH]c1nc(-c3cc4[nH]c5ccncc5c4cn3)ccc12.
What is the InChIKey of 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is QGSGKBGOEGEMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5/c1-2-4-16-12(3-1)13-5-6-18(26-21(13)25-16)20-9-19-15(11-23-20)14-10-22-8-7-17(14)24-19/h1-11,24H,(H,25,26).
What are the key properties of 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 335.37 g/mol, XLogP of 4.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9H-pyrido[2,3-b]indol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 130353312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).