2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C18H14N4O — CID 142654349

IUPAC2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc4[nH]ccc4c3)nc3cccc1c32
InChIInChI=1S/C18H14N4O/c23-18-13-2-1-3-15-16(13)22(9-8-20-18)17(21-15)12-4-5-14-11(10-12)6-7-19-14/h1-7,10,19H,8-9H2,(H,20,23)
InChIKeyOVECZIBGEYZIBZ-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.93
Rot. Bonds1

About 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 142654349) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID142654349
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc4[nH]ccc4c3)nc3cccc1c32
InChIInChI=1S/C18H14N4O/c23-18-13-2-1-3-15-16(13)22(9-8-20-18)17(21-15)12-4-5-14-11(10-12)6-7-19-14/h1-7,10,19H,8-9H2,(H,20,23)
InChIKeyOVECZIBGEYZIBZ-UHFFFAOYSA-N
XLogP2.93
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-4-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577048
2-(3-chloro-4-methoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946198
2-(4-benzoylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946204
2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548558
2-(1-methylpyrazol-4-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946194
2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946184
2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548573
2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946280
2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577029
2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548649
2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548549
2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 149271835

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 142654349) is 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc4[nH]ccc4c3)nc3cccc1c32.
What is the InChIKey of 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is OVECZIBGEYZIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c23-18-13-2-1-3-15-16(13)22(9-8-20-18)17(21-15)12-4-5-14-11(10-12)6-7-19-14/h1-7,10,19H,8-9H2,(H,20,23).
What are the key properties of 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 302.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 142654349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).