ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate

C14H16N2O5 — CID 11011775

IUPACethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H16N2O5/c1-3-21-14(18)9(2)13(17)15-7-6-10-4-5-11(16(19)20)8-12(10)15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHYKRHQOSZORBSU-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.68
Rot. Bonds4

About ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate

ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate (PubChem CID 11011775) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
PubChem CID11011775
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H16N2O5/c1-3-21-14(18)9(2)13(17)15-7-6-10-4-5-11(16(19)20)8-12(10)15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHYKRHQOSZORBSU-UHFFFAOYSA-N
XLogP1.68
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 38562265
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
3-(2-ethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161738
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
N-[4-[[(2S)-1-(6-nitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 55941475
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate (CID 11011775) is ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate is CCOC(=O)C(C)C(=O)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate?
The InChIKey is HYKRHQOSZORBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-21-14(18)9(2)13(17)15-7-6-10-4-5-11(16(19)20)8-12(10)15/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate?
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate has a molecular weight of 292.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate is sourced from PubChem (CID 11011775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).