3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one

C17H23N3O4 — CID 69260694

IUPAC3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2c1ccc([N+](=O)[O-])c2CCCN1CCOCC1
InChIInChI=1S/C17H23N3O4/c1-17(2)13-5-6-14(20(22)23)12(15(13)18-16(17)21)4-3-7-19-8-10-24-11-9-19/h5-6H,3-4,7-11H2,1-2H3,(H,18,21)
InChIKeyRPXOTQAVTGLOTK-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.09
Rot. Bonds5

About 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one

3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one (PubChem CID 69260694) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one
PubChem CID69260694
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2c1ccc([N+](=O)[O-])c2CCCN1CCOCC1
InChIInChI=1S/C17H23N3O4/c1-17(2)13-5-6-14(20(22)23)12(15(13)18-16(17)21)4-3-7-19-8-10-24-11-9-19/h5-6H,3-4,7-11H2,1-2H3,(H,18,21)
InChIKeyRPXOTQAVTGLOTK-UHFFFAOYSA-N
XLogP2.09
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.09
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

3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
CID 141173912
6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol
CID 170869412
N,N-dimethyl-2-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 170869990
4-[3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]propyl]morpholine
CID 170871274
3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide
CID 70118969
N-[3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitro-2-oxoindol-6-yl]acetamide
CID 68931718
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
4-[3-[1-(4-nitrophenyl)pyrrol-2-yl]propyl]morpholine
CID 170871113
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one (CID 69260694) is 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one is CC1(C)C(=O)Nc2c1ccc([N+](=O)[O-])c2CCCN1CCOCC1.
What is the InChIKey of 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one?
The InChIKey is RPXOTQAVTGLOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2)13-5-6-14(20(22)23)12(15(13)18-16(17)21)4-3-7-19-8-10-24-11-9-19/h5-6H,3-4,7-11H2,1-2H3,(H,18,21).
What are the key properties of 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one?
3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one has a molecular weight of 333.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-(3-morpholin-4-ylpropyl)-6-nitro-1H-indol-2-one is sourced from PubChem (CID 69260694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).