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

C22H21N3O6 — CID 16959011

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C22H21N3O6/c1-14-21(16-4-2-3-5-18(16)23-14)20(26)13-31-22(27)17-12-15(25(28)29)6-7-19(17)24-8-10-30-11-9-24/h2-7,12,23H,8-11,13H2,1H3
InChIKeyWWDVTWVXMOQPMU-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.26
Rot. Bonds6

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

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959011) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16959011
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C22H21N3O6/c1-14-21(16-4-2-3-5-18(16)23-14)20(26)13-31-22(27)17-12-15(25(28)29)6-7-19(17)24-8-10-30-11-9-24/h2-7,12,23H,8-11,13H2,1H3
InChIKeyWWDVTWVXMOQPMU-UHFFFAOYSA-N
XLogP3.26
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.26
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-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542107
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2689721
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959034
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16959011) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is WWDVTWVXMOQPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-14-21(16-4-2-3-5-18(16)23-14)20(26)13-31-22(27)17-12-15(25(28)29)6-7-19(17)24-8-10-30-11-9-24/h2-7,12,23H,8-11,13H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 423.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).