5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid

C13H14N2O5 — CID 155928155

IUPAC5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O5/c16-12(2-1-3-13(17)18)14-7-6-9-8-10(15(19)20)4-5-11(9)14/h4-5,8H,1-3,6-7H2,(H,17,18)
InChIKeyZJLDFWFGEDHBIA-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.74
Rot. Bonds5

About 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid

5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid (PubChem CID 155928155) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
PubChem CID155928155
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O5/c16-12(2-1-3-13(17)18)14-7-6-9-8-10(15(19)20)4-5-11(9)14/h4-5,8H,1-3,6-7H2,(H,17,18)
InChIKeyZJLDFWFGEDHBIA-UHFFFAOYSA-N
XLogP1.74
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.74
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

3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928165
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 55452315
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081

Frequently Asked Questions

What is the IUPAC name of 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid (CID 155928155) is 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The InChIKey is ZJLDFWFGEDHBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-12(2-1-3-13(17)18)14-7-6-9-8-10(15(19)20)4-5-11(9)14/h4-5,8H,1-3,6-7H2,(H,17,18).
What are the key properties of 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 155928155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).