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

C19H19N3O5 — CID 3512061

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-2-20-15-8-7-14(11-17(15)22(25)26)19(24)27-12-18(23)21-10-9-13-5-3-4-6-16(13)21/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyDLZJONAEEBYNRR-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.77
Rot. Bonds6

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (PubChem CID 3512061) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
PubChem CID3512061
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-2-20-15-8-7-14(11-17(15)22(25)26)19(24)27-12-18(23)21-10-9-13-5-3-4-6-16(13)21/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyDLZJONAEEBYNRR-UHFFFAOYSA-N
XLogP2.77
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650082
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 29183200
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4299626
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23907963
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010543
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650899
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29242477
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2715336
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (CID 3512061) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is DLZJONAEEBYNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-2-20-15-8-7-14(11-17(15)22(25)26)19(24)27-12-18(23)21-10-9-13-5-3-4-6-16(13)21/h3-8,11,20H,2,9-10,12H2,1H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 369.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 3512061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).