1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone

C20H20N2O3 — CID 90771110

IUPAC1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4CC3)cc21
InChIInChI=1S/C20H20N2O3/c1-11(23)21-9-8-12-6-7-15(10-16(12)21)22-19(24)17-13-2-3-14(5-4-13)18(17)20(22)25/h2-3,6-7,10,13-14,24-25H,4-5,8-9H2,1H3/t13-,14+
InChIKeyNTYOFRFTZUWUOX-OKILXGFUSA-N
MW336.39 g/mol
LogP3.33
Rot. Bonds1

About 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone

1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 90771110) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID90771110
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4CC3)cc21
InChIInChI=1S/C20H20N2O3/c1-11(23)21-9-8-12-6-7-15(10-16(12)21)22-19(24)17-13-2-3-14(5-4-13)18(17)20(22)25/h2-3,6-7,10,13-14,24-25H,4-5,8-9H2,1H3/t13-,14+
InChIKeyNTYOFRFTZUWUOX-OKILXGFUSA-N
XLogP3.33
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

6'-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5'-fluoro-1'-prop-2-ynylspiro[cyclopropane-1,3'-indole]-2'-one
CID 53695360
1-[6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2-hydroxyindol-1-yl]ethanone
CID 54496348
1'-Acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
CID 54540806
1-[(7R)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
CID 90813256
1-[(1R,7S)-3,5-dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
CID 91009974
1-[3,5-Dihydroxy-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-dien-8-yl]ethanone
CID 91011916
7-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 91405931
6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 53725300
6'-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-(methoxymethyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 53759946
6'-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-ynylspiro[cyclopropane-1,3'-indole]-2'-one
CID 53859162
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1,3-dihydroindol-2-one
CID 54137017
1-[6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxyindol-1-yl]ethanone
CID 54236354

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone (CID 90771110) is 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4CC3)cc21.
What is the InChIKey of 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is NTYOFRFTZUWUOX-OKILXGFUSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-11(23)21-9-8-12-6-7-15(10-16(12)21)22-19(24)17-13-2-3-14(5-4-13)18(17)20(22)25/h2-3,6-7,10,13-14,24-25H,4-5,8-9H2,1H3/t13-,14+.
What are the key properties of 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone?
1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 336.39 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 90771110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).