1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone

C18H16N2O4 — CID 112828312

IUPAC1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone
SMILESCc1cccc(OCC(=O)c2c(C)[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-11-6-5-9-16(18(11)20(22)23)24-10-15(21)17-12(2)19-14-8-4-3-7-13(14)17/h3-9,19H,10H2,1-2H3
InChIKeyPDCFPLUGTIDINI-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.95
Rot. Bonds5

About 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone

1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone (PubChem CID 112828312) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone
PubChem CID112828312
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone
SMILESCc1cccc(OCC(=O)c2c(C)[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-11-6-5-9-16(18(11)20(22)23)24-10-15(21)17-12(2)19-14-8-4-3-7-13(14)17/h3-9,19H,10H2,1-2H3
InChIKeyPDCFPLUGTIDINI-UHFFFAOYSA-N
XLogP3.95
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
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

1-(2-methyl-1H-indol-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885342
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16958586
1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4844076
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2689685
2-(4-acetylphenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7763763
3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77005597
2-(3,4-dichlorophenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7751372
2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103066976
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone (CID 112828312) is 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone is Cc1cccc(OCC(=O)c2c(C)[nH]c3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone?
The InChIKey is PDCFPLUGTIDINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-6-5-9-16(18(11)20(22)23)24-10-15(21)17-12(2)19-14-8-4-3-7-13(14)17/h3-9,19H,10H2,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone?
1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone has a molecular weight of 324.34 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 112828312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).