ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate

C17H17N3O4 — CID 69159814

IUPACethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate
SMILESCCOC(=O)[C@]1(Nc2ncccc2[N+](=O)[O-])CCc2ccccc21
InChIInChI=1S/C17H17N3O4/c1-2-24-16(21)17(10-9-12-6-3-4-7-13(12)17)19-15-14(20(22)23)8-5-11-18-15/h3-8,11H,2,9-10H2,1H3,(H,18,19)/t17-/m0/s1
InChIKeyGHUOAZRXROCRSM-KRWDZBQOSA-N
MW327.34 g/mol
LogP2.81
Rot. Bonds5

About ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate

ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate (PubChem CID 69159814) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate
PubChem CID69159814
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Nameethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate
SMILESCCOC(=O)[C@]1(Nc2ncccc2[N+](=O)[O-])CCc2ccccc21
InChIInChI=1S/C17H17N3O4/c1-2-24-16(21)17(10-9-12-6-3-4-7-13(12)17)19-15-14(20(22)23)8-5-11-18-15/h3-8,11H,2,9-10H2,1H3,(H,18,19)/t17-/m0/s1
InChIKeyGHUOAZRXROCRSM-KRWDZBQOSA-N
XLogP2.81
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate?
The IUPAC name of ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate (CID 69159814) is ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate is CCOC(=O)[C@]1(Nc2ncccc2[N+](=O)[O-])CCc2ccccc21.
What is the InChIKey of ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate?
The InChIKey is GHUOAZRXROCRSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-2-24-16(21)17(10-9-12-6-3-4-7-13(12)17)19-15-14(20(22)23)8-5-11-18-15/h3-8,11H,2,9-10H2,1H3,(H,18,19)/t17-/m0/s1.
What are the key properties of ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate?
ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-[(3-nitro-2-pyridinyl)amino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 69159814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).