[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H21N3O6 — CID 9106937

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H21N3O6/c25-20(23-8-7-15-3-1-2-4-18(15)23)14-30-21(26)17-13-16(24(27)28)5-6-19(17)22-9-11-29-12-10-22/h1-6,13H,7-12,14H2
InChIKeyYEQODXFIRAXVRZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.18
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 9106937) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID9106937
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H21N3O6/c25-20(23-8-7-15-3-1-2-4-18(15)23)14-30-21(26)17-13-16(24(27)28)5-6-19(17)22-9-11-29-12-10-22/h1-6,13H,7-12,14H2
InChIKeyYEQODXFIRAXVRZ-UHFFFAOYSA-N
XLogP2.18
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542107
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959011
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 4876796

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 9106937) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(OCC(=O)N1CCc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is YEQODXFIRAXVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-20(23-8-7-15-3-1-2-4-18(15)23)14-30-21(26)17-13-16(24(27)28)5-6-19(17)22-9-11-29-12-10-22/h1-6,13H,7-12,14H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 411.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 9106937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).