1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one

C17H17N3O3 — CID 110427346

IUPAC1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
SMILESO=C(CCCc1cccnc1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H17N3O3/c21-17(5-1-3-13-4-2-9-18-12-13)19-10-8-14-6-7-15(20(22)23)11-16(14)19/h2,4,6-7,9,11-12H,1,3,5,8,10H2
InChIKeyTZJCJDVRTMQACS-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.90
Rot. Bonds5

About 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one

1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one (PubChem CID 110427346) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
PubChem CID110427346
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
SMILESO=C(CCCc1cccnc1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H17N3O3/c21-17(5-1-3-13-4-2-9-18-12-13)19-10-8-14-6-7-15(20(22)23)11-16(14)19/h2,4,6-7,9,11-12H,1,3,5,8,10H2
InChIKeyTZJCJDVRTMQACS-UHFFFAOYSA-N
XLogP2.90
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.90
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

4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110634578
2-[3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110287366
2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162461
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
3-(2-ethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161738
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one?
The IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one (CID 110427346) is 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one?
The canonical SMILES for 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one is O=C(CCCc1cccnc1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one?
The InChIKey is TZJCJDVRTMQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-17(5-1-3-13-4-2-9-18-12-13)19-10-8-14-6-7-15(20(22)23)11-16(14)19/h2,4,6-7,9,11-12H,1,3,5,8,10H2.
What are the key properties of 1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one?
1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one has a molecular weight of 311.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 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)-4-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 110427346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).