2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

C20H20N4O3 — CID 123759640

IUPAC2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESCC(C)(O)c1nc(C2=C=C=Cc3[nH]ccc32)nc2c1OCC1COCCN21
InChIInChI=1S/C20H20N4O3/c1-20(2,25)17-16-19(24-8-9-26-10-12(24)11-27-16)23-18(22-17)14-4-3-5-15-13(14)6-7-21-15/h5-7,12,21,25H,8-11H2,1-2H3
InChIKeyMXMYGBJCEKKMCJ-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.84
Rot. Bonds2

About 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (PubChem CID 123759640) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
PubChem CID123759640
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESCC(C)(O)c1nc(C2=C=C=Cc3[nH]ccc32)nc2c1OCC1COCCN21
InChIInChI=1S/C20H20N4O3/c1-20(2,25)17-16-19(24-8-9-26-10-12(24)11-27-16)23-18(22-17)14-4-3-5-15-13(14)6-7-21-15/h5-7,12,21,25H,8-11H2,1-2H3
InChIKeyMXMYGBJCEKKMCJ-UHFFFAOYSA-N
XLogP1.84
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol with MolForge

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Related Compounds

2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
CID 90448661
2-[(10S)-4-chloro-8,12-dioxa-1,5-diazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
CID 163482028
(10R)-4-(1H-indazol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 118684037
6-ethyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,6-dien-4-one
CID 144702753
4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 123793595
4-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 123850788
6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide
CID 153021072
4-(5-fluoro-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86268387
N-methyl-1-[(10S)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]benzimidazol-2-amine
CID 86268192
2-[(10S,14R)-4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
CID 139530018
4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 123576276
(10S,14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-4-(1H-pyrrolo[2,3-c]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 146336321

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The IUPAC name of 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (CID 123759640) is 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.
What is the SMILES notation for 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The canonical SMILES for 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is CC(C)(O)c1nc(C2=C=C=Cc3[nH]ccc32)nc2c1OCC1COCCN21.
What is the InChIKey of 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The InChIKey is MXMYGBJCEKKMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-20(2,25)17-16-19(24-8-9-26-10-12(24)11-27-16)23-18(22-17)14-4-3-5-15-13(14)6-7-21-15/h5-7,12,21,25H,8-11H2,1-2H3.
What are the key properties of 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol has a molecular weight of 364.41 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is sourced from PubChem (CID 123759640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).