(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H23N3O3 — CID 6353423

IUPAC(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2[nH]cc(C(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1
InChIInChI=1S/C22H23N3O3/c1-28-16-5-6-19-17(8-16)18(9-23-19)21(26)13-24-10-14-7-15(12-24)20-3-2-4-22(27)25(20)11-14/h2-6,8-9,14-15,23H,7,10-13H2,1H3/t14-,15+/m0/s1
InChIKeyDIBXVFCFCQWWDD-LSDHHAIUSA-N
MW377.44 g/mol
LogP2.64
Rot. Bonds4

About (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6353423) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID6353423
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2[nH]cc(C(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1
InChIInChI=1S/C22H23N3O3/c1-28-16-5-6-19-17(8-16)18(9-23-19)21(26)13-24-10-14-7-15(12-24)20-3-2-4-22(27)25(20)11-14/h2-6,8-9,14-15,23H,7,10-13H2,1H3/t14-,15+/m0/s1
InChIKeyDIBXVFCFCQWWDD-LSDHHAIUSA-N
XLogP2.64
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171156974
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methoxy-1H-indol-3-yl)ethanone
CID 929424
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
(1S,9R)-11-(1H-indole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51896488
(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11921772
3-(1H-indol-3-yl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]propanamide
CID 163072056
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
CID 171153341
(1R,9S)-11-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99981395
methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate
CID 75589099
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 7735516
ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 131664656
ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 50903929

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6353423) is (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2[nH]cc(C(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1.
What is the InChIKey of (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DIBXVFCFCQWWDD-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-28-16-5-6-19-17(8-16)18(9-23-19)21(26)13-24-10-14-7-15(12-24)20-3-2-4-22(27)25(20)11-14/h2-6,8-9,14-15,23H,7,10-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 377.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6353423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).