1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone

C16H19N3O4 — CID 94820383

IUPAC1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
SMILESC[C@@H]1CN(C(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)C[C@H](C)O1
InChIInChI=1S/C16H19N3O4/c1-11-8-18(9-12(2)23-11)16(20)10-17-6-5-13-7-14(19(21)22)3-4-15(13)17/h3-7,11-12H,8-10H2,1-2H3/t11-,12+
InChIKeyRZSKPYUUAPLEOA-TXEJJXNPSA-N
MW317.35 g/mol
LogP2.19
Rot. Bonds3

About 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone (PubChem CID 94820383) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
PubChem CID94820383
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
SMILESC[C@@H]1CN(C(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)C[C@H](C)O1
InChIInChI=1S/C16H19N3O4/c1-11-8-18(9-12(2)23-11)16(20)10-17-6-5-13-7-14(19(21)22)3-4-15(13)17/h3-7,11-12H,8-10H2,1-2H3/t11-,12+
InChIKeyRZSKPYUUAPLEOA-TXEJJXNPSA-N
XLogP2.19
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
N-cycloheptyl-N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 51127177
3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one
CID 892411
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990358
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2352673
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
CID 11121605

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone (CID 94820383) is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone is C[C@@H]1CN(C(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)C[C@H](C)O1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone?
The InChIKey is RZSKPYUUAPLEOA-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11-8-18(9-12(2)23-11)16(20)10-17-6-5-13-7-14(19(21)22)3-4-15(13)17/h3-7,11-12H,8-10H2,1-2H3/t11-,12+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone?
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone has a molecular weight of 317.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone is sourced from PubChem (CID 94820383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).