1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone

C16H20N2O3 — CID 104613698

IUPAC1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCC3CCCCC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-11(19)14-10-13(6-7-16(14)18(20)21)17-9-8-12-4-2-3-5-15(12)17/h6-7,10,12,15H,2-5,8-9H2,1H3
InChIKeyNSNZEVPGIPMVPM-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.57
Rot. Bonds3

About 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone

1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone (PubChem CID 104613698) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
PubChem CID104613698
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCC3CCCCC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-11(19)14-10-13(6-7-16(14)18(20)21)17-9-8-12-4-2-3-5-15(12)17/h6-7,10,12,15H,2-5,8-9H2,1H3
InChIKeyNSNZEVPGIPMVPM-UHFFFAOYSA-N
XLogP3.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.57
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

5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[2-amino-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanone
CID 104528687
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529643
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone (CID 104613698) is 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CCC3CCCCC32)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone?
The InChIKey is NSNZEVPGIPMVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(19)14-10-13(6-7-16(14)18(20)21)17-9-8-12-4-2-3-5-15(12)17/h6-7,10,12,15H,2-5,8-9H2,1H3.
What are the key properties of 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone?
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone has a molecular weight of 288.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).