methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C17H15N3O6 — CID 55667375

IUPACmethyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C17H15N3O6/c1-26-17(23)12-8-14(20(24)25)16(22)18(9-12)10-15(21)19-7-6-11-4-2-3-5-13(11)19/h2-5,8-9H,6-7,10H2,1H3
InChIKeyAQFBXNWRTJZSMK-UHFFFAOYSA-N
MW357.32 g/mol
LogP1.13
Rot. Bonds4

About methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667375) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667375
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Namemethyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C17H15N3O6/c1-26-17(23)12-8-14(20(24)25)16(22)18(9-12)10-15(21)19-7-6-11-4-2-3-5-13(11)19/h2-5,8-9H,6-7,10H2,1H3
InChIKeyAQFBXNWRTJZSMK-UHFFFAOYSA-N
XLogP1.13
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
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

methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665085
methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665219
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665096
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667611
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3512061
methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667724
methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667481
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
methyl 1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667475
methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667682

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667375) is methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCc3ccccc32)c1.
What is the InChIKey of methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is AQFBXNWRTJZSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-26-17(23)12-8-14(20(24)25)16(22)18(9-12)10-15(21)19-7-6-11-4-2-3-5-13(11)19/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 357.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).