12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C19H13N5 — CID 58266413

IUPAC12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(N3CCc4ccccc43)cc12
InChIInChI=1S/C19H13N5/c20-9-13-7-15-16-8-14(10-22-19(16)23-17(15)11-21-13)24-6-5-12-3-1-2-4-18(12)24/h1-4,7-8,10-11H,5-6H2,(H,22,23)
InChIKeyDJPDZQYTRCUWTA-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.68
Rot. Bonds1

About 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266413) has the molecular formula C19H13N5 and a molecular weight of 311.35 g/mol. Its IUPAC name is 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266413
Molecular FormulaC19H13N5
Molecular Weight311.35 g/mol
Exact Mass311.12
IUPAC Name12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(N3CCc4ccccc43)cc12
InChIInChI=1S/C19H13N5/c20-9-13-7-15-16-8-14(10-22-19(16)23-17(15)11-21-13)24-6-5-12-3-1-2-4-18(12)24/h1-4,7-8,10-11H,5-6H2,(H,22,23)
InChIKeyDJPDZQYTRCUWTA-UHFFFAOYSA-N
XLogP3.68
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266413) is 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(N3CCc4ccccc43)cc12.
What is the InChIKey of 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is DJPDZQYTRCUWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5/c20-9-13-7-15-16-8-14(10-22-19(16)23-17(15)11-21-13)24-6-5-12-3-1-2-4-18(12)24/h1-4,7-8,10-11H,5-6H2,(H,22,23).
What are the key properties of 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 311.35 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dihydroindol-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).