(8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one

C20H25N3O3 — CID 110202363

IUPAC(8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
SMILESO=C1NCCOCCN(C(=O)Cc2c[nH]c3ccccc23)[C@H]2CCC[C@@H]12
InChIInChI=1S/C20H25N3O3/c24-19(12-14-13-22-17-6-2-1-4-15(14)17)23-9-11-26-10-8-21-20(25)16-5-3-7-18(16)23/h1-2,4,6,13,16,18,22H,3,5,7-12H2,(H,21,25)/t16-,18+/m1/s1
InChIKeyMSEHTISJSKOKCV-AEFFLSMTSA-N
MW355.44 g/mol
LogP1.85
Rot. Bonds2

About (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one

(8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one (PubChem CID 110202363) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
PubChem CID110202363
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
SMILESO=C1NCCOCCN(C(=O)Cc2c[nH]c3ccccc23)[C@H]2CCC[C@@H]12
InChIInChI=1S/C20H25N3O3/c24-19(12-14-13-22-17-6-2-1-4-15(14)17)23-9-11-26-10-8-21-20(25)16-5-3-7-18(16)23/h1-2,4,6,13,16,18,22H,3,5,7-12H2,(H,21,25)/t16-,18+/m1/s1
InChIKeyMSEHTISJSKOKCV-AEFFLSMTSA-N
XLogP1.85
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one with MolForge

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Related Compounds

2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681
2-(3-methoxypropanoyl)-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156612052
1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612103
3-ethyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 63600642
1-(2,3-dimethylmorpholin-4-yl)-2-(1H-indol-3-yl)ethanone
CID 110744420
(8aR,11aS)-1-(2-morpholin-4-ylacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201560
2-(1H-indol-3-yl)-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
CID 56789126
1-[3-(4-fluorophenyl)morpholin-4-yl]-2-(1H-indol-3-yl)ethanone
CID 110663792
1-[3-(furan-2-yl)morpholin-4-yl]-2-(1H-indol-3-yl)ethanone
CID 139001947
1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612100
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110611350
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405

Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The IUPAC name of (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one (CID 110202363) is (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The canonical SMILES for (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one is O=C1NCCOCCN(C(=O)Cc2c[nH]c3ccccc23)[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The InChIKey is MSEHTISJSKOKCV-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19(12-14-13-22-17-6-2-1-4-15(14)17)23-9-11-26-10-8-21-20(25)16-5-3-7-18(16)23/h1-2,4,6,13,16,18,22H,3,5,7-12H2,(H,21,25)/t16-,18+/m1/s1.
What are the key properties of (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
(8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one has a molecular weight of 355.44 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one is sourced from PubChem (CID 110202363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).