ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone

C18H18N2O4 — CID 143309358

IUPACethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone
SMILESCC.CC(=O)N1CCc2c1c([N+](=O)[O-])cc1c2oc2ccccc21
InChIInChI=1S/C16H12N2O4.C2H6/c1-9(19)17-7-6-11-15(17)13(18(20)21)8-12-10-4-2-3-5-14(10)22-16(11)12;1-2/h2-5,8H,6-7H2,1H3;1-2H3
InChIKeyNOTJZKLRGXPEKX-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.43
Rot. Bonds1

About ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone

ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone (PubChem CID 143309358) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone
PubChem CID143309358
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Nameethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone
SMILESCC.CC(=O)N1CCc2c1c([N+](=O)[O-])cc1c2oc2ccccc21
InChIInChI=1S/C16H12N2O4.C2H6/c1-9(19)17-7-6-11-15(17)13(18(20)21)8-12-10-4-2-3-5-14(10)22-16(11)12;1-2/h2-5,8H,6-7H2,1H3;1-2H3
InChIKeyNOTJZKLRGXPEKX-UHFFFAOYSA-N
XLogP4.43
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.43
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

1-(4-fluoro-7-nitro-2,3-dihydroindol-1-yl)ethanone
CID 156632941
N-(4-nitro-1-benzofuran-2-yl)acetamide
CID 4977160
4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342488
2-methyldibenzofuran-4-carboxylic acid
CID 167268287
1-(4-acetylpiperazin-1-yl)-2-(4-chlorodibenzofuran-2-yl)sulfanylethanone
CID 11589465
1-(4-hydroxy-2,3-dihydroindol-1-yl)ethanone
CID 19598465
1-(4,6-dimethyl-5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 10776045
2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 70797782
1-dibenzofuran-4-ylethanone
CID 15691981
3-methyl-6-nitrodibenzofuran
CID 129136915
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 101478371

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone?
The IUPAC name of ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone (CID 143309358) is ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone.
What is the SMILES notation for ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone?
The canonical SMILES for ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone is CC.CC(=O)N1CCc2c1c([N+](=O)[O-])cc1c2oc2ccccc21.
What is the InChIKey of ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone?
The InChIKey is NOTJZKLRGXPEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4.C2H6/c1-9(19)17-7-6-11-15(17)13(18(20)21)8-12-10-4-2-3-5-14(10)22-16(11)12;1-2/h2-5,8H,6-7H2,1H3;1-2H3.
What are the key properties of ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone?
ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone has a molecular weight of 326.35 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-nitro-1,2-dihydro-[1]benzofuro[2,3-e]indol-3-yl)ethanone is sourced from PubChem (CID 143309358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).