[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

C21H20N2O7 — CID 9363522

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O7/c1-29-19-8-7-16(10-17(19)23(27)28)21(26)22-11-20(25)30-12-18(24)15-6-5-13-3-2-4-14(13)9-15/h5-10H,2-4,11-12H2,1H3,(H,22,26)
InChIKeyJMXKTAPQOBMNPF-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.25
Rot. Bonds8

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (PubChem CID 9363522) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
PubChem CID9363522
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O7/c1-29-19-8-7-16(10-17(19)23(27)28)21(26)22-11-20(25)30-12-18(24)15-6-5-13-3-2-4-14(13)9-15/h5-10H,2-4,11-12H2,1H3,(H,22,26)
InChIKeyJMXKTAPQOBMNPF-UHFFFAOYSA-N
XLogP2.25
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363611
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843447
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363528
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363547
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662535
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363595
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2646233
[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363590
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363556
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (CID 9363522) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The InChIKey is JMXKTAPQOBMNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-29-19-8-7-16(10-17(19)23(27)28)21(26)22-11-20(25)30-12-18(24)15-6-5-13-3-2-4-14(13)9-15/h5-10H,2-4,11-12H2,1H3,(H,22,26).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate has a molecular weight of 412.40 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9363522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).