3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one

C17H23N3O4 — CID 141173912

IUPAC3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
SMILESCC1(C)C(=O)N(CCCN2CCOCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H23N3O4/c1-17(2)14-12-13(20(22)23)4-5-15(14)19(16(17)21)7-3-6-18-8-10-24-11-9-18/h4-5,12H,3,6-11H2,1-2H3
InChIKeyXJVJRQLHBPYHJM-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.94
Rot. Bonds5

About 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one

3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one (PubChem CID 141173912) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
PubChem CID141173912
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
SMILESCC1(C)C(=O)N(CCCN2CCOCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H23N3O4/c1-17(2)14-12-13(20(22)23)4-5-15(14)19(16(17)21)7-3-6-18-8-10-24-11-9-18/h4-5,12H,3,6-11H2,1-2H3
InChIKeyXJVJRQLHBPYHJM-UHFFFAOYSA-N
XLogP1.94
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
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

N-[3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitro-2-oxoindol-6-yl]acetamide
CID 68931718
1-(2-morpholin-4-ylethyl)-5-nitro-3H-indol-2-one
CID 169265741
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681
N,N-dimethyl-2-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 170869990
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580687
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271
4-[3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]propyl]morpholine
CID 170871274
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one?
The IUPAC name of 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one (CID 141173912) is 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one?
The canonical SMILES for 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one is CC1(C)C(=O)N(CCCN2CCOCC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one?
The InChIKey is XJVJRQLHBPYHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2)14-12-13(20(22)23)4-5-15(14)19(16(17)21)7-3-6-18-8-10-24-11-9-18/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one?
3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one has a molecular weight of 333.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one is sourced from PubChem (CID 141173912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).