1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride

C17H24ClN3O3 — CID 119699455

IUPAC1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCc2ccc([N+](=O)[O-])cc21)C1CCCNC1.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-12(14-3-2-7-18-11-14)9-17(21)19-8-6-13-4-5-15(20(22)23)10-16(13)19;/h4-5,10,12,14,18H,2-3,6-9,11H2,1H3;1H
InChIKeyLIPPITZVZVIJFC-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.93
Rot. Bonds4

About 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride

1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119699455) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119699455
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCc2ccc([N+](=O)[O-])cc21)C1CCCNC1.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-12(14-3-2-7-18-11-14)9-17(21)19-8-6-13-4-5-15(20(22)23)10-16(13)19;/h4-5,10,12,14,18H,2-3,6-9,11H2,1H3;1H
InChIKeyLIPPITZVZVIJFC-UHFFFAOYSA-N
XLogP2.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.93
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-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119788501
1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119799618
1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119859394
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699459
N-[2-(4-nitrophenyl)propan-2-yl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119814380
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 174698531
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
morpholin-2-yl-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 119699466
2-[[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 38562265

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119699455) is 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCc2ccc([N+](=O)[O-])cc21)C1CCCNC1.Cl.
What is the InChIKey of 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is LIPPITZVZVIJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.ClH/c1-12(14-3-2-7-18-11-14)9-17(21)19-8-6-13-4-5-15(20(22)23)10-16(13)19;/h4-5,10,12,14,18H,2-3,6-9,11H2,1H3;1H.
What are the key properties of 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119699455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).