methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate

C18H24N2O5 — CID 171647830

IUPACmethyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H24N2O5/c1-25-18(22)8-6-4-2-3-5-7-17(21)19-12-11-14-9-10-15(20(23)24)13-16(14)19/h9-10,13H,2-8,11-12H2,1H3
InChIKeyCAMLVJZJZBLOED-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.39
Rot. Bonds9

About methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate

methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate (PubChem CID 171647830) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
PubChem CID171647830
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namemethyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H24N2O5/c1-25-18(22)8-6-4-2-3-5-7-17(21)19-12-11-14-9-10-15(20(23)24)13-16(14)19/h9-10,13H,2-8,11-12H2,1H3
InChIKeyCAMLVJZJZBLOED-UHFFFAOYSA-N
XLogP3.39
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)hexadecan-1-one
CID 2848232
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340
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
1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110427346
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404

Frequently Asked Questions

What is the IUPAC name of methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate?
The IUPAC name of methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate (CID 171647830) is methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate.
What is the SMILES notation for methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate?
The canonical SMILES for methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate is COC(=O)CCCCCCCC(=O)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate?
The InChIKey is CAMLVJZJZBLOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-25-18(22)8-6-4-2-3-5-7-17(21)19-12-11-14-9-10-15(20(23)24)13-16(14)19/h9-10,13H,2-8,11-12H2,1H3.
What are the key properties of methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate?
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate has a molecular weight of 348.40 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate is sourced from PubChem (CID 171647830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).