1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone

C17H16N2O5 — CID 4826522

IUPAC1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-23-13-6-7-16(15(10-13)19(21)22)24-11-17(20)18-9-8-12-4-2-3-5-14(12)18/h2-7,10H,8-9,11H2,1H3
InChIKeyPPQUZYFUTZKZFI-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.57
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone

1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone (PubChem CID 4826522) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone
PubChem CID4826522
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-23-13-6-7-16(15(10-13)19(21)22)24-11-17(20)18-9-8-12-4-2-3-5-14(12)18/h2-7,10H,8-9,11H2,1H3
InChIKeyPPQUZYFUTZKZFI-UHFFFAOYSA-N
XLogP2.57
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(2-Nitrophenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
CID 717250
1-(2,3-Dihydroindol-1-yl)-2-(4-ethylphenoxy)ethanone
CID 833324
1-[(4-Methylphenoxy)acetyl]indoline
CID 674915
2-(4-methoxy-2-nitrophenoxy)-N-(4-morpholin-4-ylphenyl)acetamide
CID 2563109
N-(2,5-dimethoxyphenyl)-2-((6-(indolin-1-ylmethyl)-4-oxo-4H-pyran-3-yl)oxy)acetamide
CID 18575677
Methyl 2-[[3-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
CID 44589469
Methyl 2-[[3-[[4-(4-ethylphenoxy)phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]oxy]acetate
CID 44589471
2-(4-Methoxy-2-nitrophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4783262
2-[2-(4-Methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione
CID 7548995
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 3550513
2-[3-(Diethylamino)phenoxy]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 16253095
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-ethoxyphenoxy)acetamide
CID 17509893

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone (CID 4826522) is 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone is COc1ccc(OCC(=O)N2CCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone?
The InChIKey is PPQUZYFUTZKZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-13-6-7-16(15(10-13)19(21)22)24-11-17(20)18-9-8-12-4-2-3-5-14(12)18/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone?
1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone has a molecular weight of 328.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-2-nitrophenoxy)ethanone is sourced from PubChem (CID 4826522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).