2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

C18H18N2O4 — CID 18102373

IUPAC2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C18H18N2O4/c1-12-3-4-13(2)17(9-12)24-11-18(21)19-8-7-14-10-15(20(22)23)5-6-16(14)19/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyLZUKOTDCKQERTQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.18
Rot. Bonds4

About 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 18102373) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID18102373
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C18H18N2O4/c1-12-3-4-13(2)17(9-12)24-11-18(21)19-8-7-14-10-15(20(22)23)5-6-16(14)19/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyLZUKOTDCKQERTQ-UHFFFAOYSA-N
XLogP3.18
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190512
methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
CID 27311133
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 37323066
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde
CID 27310345
2-(5-methyl-2-nitrophenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 24527639
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
CID 27315424

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (CID 18102373) is 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is Cc1ccc(C)c(OCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is LZUKOTDCKQERTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-3-4-13(2)17(9-12)24-11-18(21)19-8-7-14-10-15(20(22)23)5-6-16(14)19/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 326.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 18102373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).