[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C19H19N3O5 — CID 7650899

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-12-9-13-5-3-4-6-16(13)21(12)18(23)11-27-19(24)14-7-8-15(20-2)17(10-14)22(25)26/h3-8,10,12,20H,9,11H2,1-2H3/t12-/m0/s1
InChIKeyOBOAOYWHTUZRAS-LBPRGKRZSA-N
MW369.38 g/mol
LogP2.77
Rot. Bonds5

About [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650899) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7650899
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-12-9-13-5-3-4-6-16(13)21(12)18(23)11-27-19(24)14-7-8-15(20-2)17(10-14)22(25)26/h3-8,10,12,20H,9,11H2,1-2H3/t12-/m0/s1
InChIKeyOBOAOYWHTUZRAS-LBPRGKRZSA-N
XLogP2.77
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381920
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4533666
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 7925849
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974671
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416270
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 4879324
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate
CID 2626241

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7650899) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is OBOAOYWHTUZRAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12-9-13-5-3-4-6-16(13)21(12)18(23)11-27-19(24)14-7-8-15(20-2)17(10-14)22(25)26/h3-8,10,12,20H,9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 369.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).