2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

C15H20N4O3 — CID 174698531

IUPAC2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CCN1
InChIInChI=1S/C15H20N4O3/c1-11-9-17(7-5-16-11)10-15(20)18-6-4-12-2-3-13(19(21)22)8-14(12)18/h2-3,8,11,16H,4-7,9-10H2,1H3/t11-/m1/s1
InChIKeyFOKFAVOZFNNARM-LLVKDONJSA-N
MW304.35 g/mol
LogP0.78
Rot. Bonds3

About 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 174698531) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID174698531
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CCN1
InChIInChI=1S/C15H20N4O3/c1-11-9-17(7-5-16-11)10-15(20)18-6-4-12-2-3-13(19(21)22)8-14(12)18/h2-3,8,11,16H,4-7,9-10H2,1H3/t11-/m1/s1
InChIKeyFOKFAVOZFNNARM-LLVKDONJSA-N
XLogP0.78
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
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

1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-(3-methylpiperazin-1-yl)-1-(6-propan-2-yl-2,3-dihydroindol-1-yl)ethanone
CID 78079114
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903919
2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 78079147
6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
CID 87958898
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 120762100
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
5-bromo-N-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-sulfonamide;hydrochloride
CID 90231904

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (CID 174698531) is 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is C[C@@H]1CN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CCN1.
What is the InChIKey of 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is FOKFAVOZFNNARM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-11-9-17(7-5-16-11)10-15(20)18-6-4-12-2-3-13(19(21)22)8-14(12)18/h2-3,8,11,16H,4-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 304.35 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 174698531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).