1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

C18H16N4O — CID 124725170

IUPAC1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESO=C(c1c[nH]c2ccccc12)N1[C@H]2CC[C@H]1c1cncnc1C2
InChIInChI=1S/C18H16N4O/c23-18(13-9-20-15-4-2-1-3-12(13)15)22-11-5-6-17(22)14-8-19-10-21-16(14)7-11/h1-4,8-11,17,20H,5-7H2/t11-,17-/m0/s1
InChIKeyDBBHLKPLRIIKHA-GTNSWQLSSA-N
MW304.35 g/mol
LogP2.86
Rot. Bonds1

About 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (PubChem CID 124725170) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
PubChem CID124725170
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESO=C(c1c[nH]c2ccccc12)N1[C@H]2CC[C@H]1c1cncnc1C2
InChIInChI=1S/C18H16N4O/c23-18(13-9-20-15-4-2-1-3-12(13)15)22-11-5-6-17(22)14-8-19-10-21-16(14)7-11/h1-4,8-11,17,20H,5-7H2/t11-,17-/m0/s1
InChIKeyDBBHLKPLRIIKHA-GTNSWQLSSA-N
XLogP2.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one
CID 166263086
1H-indol-3-yl-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186064
cyclopropyl(1H-indol-3-yl)methanone
CID 965839
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862681
N-(3-chloro-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862696
(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862515
cyclopentyl(1H-indol-3-yl)methanone
CID 14069740
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
CID 71300283
N-tert-butyl-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)acetamide
CID 121183373
(1S,9R)-N-[4-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 164548683

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (CID 124725170) is 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is O=C(c1c[nH]c2ccccc12)N1[C@H]2CC[C@H]1c1cncnc1C2.
What is the InChIKey of 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The InChIKey is DBBHLKPLRIIKHA-GTNSWQLSSA-N. The full InChI is InChI=1S/C18H16N4O/c23-18(13-9-20-15-4-2-1-3-12(13)15)22-11-5-6-17(22)14-8-19-10-21-16(14)7-11/h1-4,8-11,17,20H,5-7H2/t11-,17-/m0/s1.
What are the key properties of 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone has a molecular weight of 304.35 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 124725170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).