1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one

C17H23N3O3 — CID 119788501

IUPAC1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCc2c1cccc2[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C17H23N3O3/c1-12(13-4-3-8-18-11-13)10-17(21)19-9-7-14-15(19)5-2-6-16(14)20(22)23/h2,5-6,12-13,18H,3-4,7-11H2,1H3
InChIKeyFAOHGJYWGPZONC-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one

1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one (PubChem CID 119788501) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one
PubChem CID119788501
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCc2c1cccc2[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C17H23N3O3/c1-12(13-4-3-8-18-11-13)10-17(21)19-9-7-14-15(19)5-2-6-16(14)20(22)23/h2,5-6,12-13,18H,3-4,7-11H2,1H3
InChIKeyFAOHGJYWGPZONC-UHFFFAOYSA-N
XLogP2.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.51
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-(6-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119699455
1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119859394
1-[4-(4-nitrobenzoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119799618
N-(2-nitrophenyl)-3-piperidin-3-ylbutanamide
CID 81048657
N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide
CID 119706778
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119828393
N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide
CID 119692379
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119828392
morpholin-2-yl-(4-nitro-2,3-dihydroindol-1-yl)methanone
CID 119788511
(2S)-2-amino-1-(4-nitro-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119326470
3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 120500994
N-[2-(4-nitrophenyl)propan-2-yl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119814380

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one (CID 119788501) is 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one is CC(CC(=O)N1CCc2c1cccc2[N+](=O)[O-])C1CCCNC1.
What is the InChIKey of 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one?
The InChIKey is FAOHGJYWGPZONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(13-4-3-8-18-11-13)10-17(21)19-9-7-14-15(19)5-2-6-16(14)20(22)23/h2,5-6,12-13,18H,3-4,7-11H2,1H3.
What are the key properties of 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one?
1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one has a molecular weight of 317.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119788501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).