1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone

C23H18N2O4 — CID 18228397

IUPAC1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)COc2ccccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C23H18N2O4/c1-24-18-12-6-5-11-17(18)22(23(24)16-9-3-2-4-10-16)20(26)15-29-21-14-8-7-13-19(21)25(27)28/h2-14H,15H2,1H3
InChIKeyPGQLSQKCMADKQM-UHFFFAOYSA-N
MW386.41 g/mol
LogP5.02
Rot. Bonds6

About 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone

1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone (PubChem CID 18228397) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
PubChem CID18228397
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)COc2ccccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C23H18N2O4/c1-24-18-12-6-5-11-17(18)22(23(24)16-9-3-2-4-10-16)20(26)15-29-21-14-8-7-13-19(21)25(27)28/h2-14H,15H2,1H3
InChIKeyPGQLSQKCMADKQM-UHFFFAOYSA-N
XLogP5.02
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.02
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

2-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethoxy]benzamide
CID 7679661
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18226360
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4551307
trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 40533854
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
3-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5204585
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2394948
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 2413371
N-[(1,2-dimethylindol-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1040215
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[methyl(methylsulfonyl)amino]benzoate
CID 24615642
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4842179

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone (CID 18228397) is 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone is Cn1c(-c2ccccc2)c(C(=O)COc2ccccc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is PGQLSQKCMADKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-24-18-12-6-5-11-17(18)22(23(24)16-9-3-2-4-10-16)20(26)15-29-21-14-8-7-13-19(21)25(27)28/h2-14H,15H2,1H3.
What are the key properties of 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone?
1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 386.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 18228397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).