2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile

C17H13N7O — CID 123526919

IUPAC2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile
SMILESN#CCc1cc2cc(-n3c4c([nH]c3=O)NNc3[nH]ccc3-4)ccc2[nH]1
InChIInChI=1S/C17H13N7O/c18-5-3-10-7-9-8-11(1-2-13(9)20-10)24-14-12-4-6-19-15(12)22-23-16(14)21-17(24)25/h1-2,4,6-8,19-20,22-23H,3H2,(H,21,25)
InChIKeyQGMQXSFCHZFLOC-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.46
Rot. Bonds2

About 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile

2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile (PubChem CID 123526919) has the molecular formula C17H13N7O and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile
PubChem CID123526919
Molecular FormulaC17H13N7O
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile
SMILESN#CCc1cc2cc(-n3c4c([nH]c3=O)NNc3[nH]ccc3-4)ccc2[nH]1
InChIInChI=1S/C17H13N7O/c18-5-3-10-7-9-8-11(1-2-13(9)20-10)24-14-12-4-6-19-15(12)22-23-16(14)21-17(24)25/h1-2,4,6-8,19-20,22-23H,3H2,(H,21,25)
InChIKeyQGMQXSFCHZFLOC-UHFFFAOYSA-N
XLogP2.46
TPSA117.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile (CID 123526919) is 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile is N#CCc1cc2cc(-n3c4c([nH]c3=O)NNc3[nH]ccc3-4)ccc2[nH]1.
What is the InChIKey of 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile?
The InChIKey is QGMQXSFCHZFLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O/c18-5-3-10-7-9-8-11(1-2-13(9)20-10)24-14-12-4-6-19-15(12)22-23-16(14)21-17(24)25/h1-2,4,6-8,19-20,22-23H,3H2,(H,21,25).
What are the key properties of 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile?
2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile has a molecular weight of 331.34 g/mol, XLogP of 2.46, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),11-trien-3-yl)-1H-indol-2-yl]acetonitrile is sourced from PubChem (CID 123526919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).