[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H19N3O6 — CID 16542107

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H19N3O6/c25-20(17-12-22-18-4-2-1-3-15(17)18)13-30-21(26)16-11-14(24(27)28)5-6-19(16)23-7-9-29-10-8-23/h1-6,11-12,22H,7-10,13H2
InChIKeyUPEHGGZCYANLIS-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.95
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16542107) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16542107
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H19N3O6/c25-20(17-12-22-18-4-2-1-3-15(17)18)13-30-21(26)16-11-14(24(27)28)5-6-19(16)23-7-9-29-10-8-23/h1-6,11-12,22H,7-10,13H2
InChIKeyUPEHGGZCYANLIS-UHFFFAOYSA-N
XLogP2.95
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959011
(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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086
[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
[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-(1H-indol-3-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4528151
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16542107) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is UPEHGGZCYANLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-20(17-12-22-18-4-2-1-3-15(17)18)13-30-21(26)16-11-14(24(27)28)5-6-19(16)23-7-9-29-10-8-23/h1-6,11-12,22H,7-10,13H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 409.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16542107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).