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

C13H15N3O5 — CID 155928165

IUPAC(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N1CCc2cc([N+](=O)[O-])ccc21)C(=O)O
InChIInChI=1S/C13H15N3O5/c14-10(13(18)19)2-4-12(17)15-6-5-8-7-9(16(20)21)1-3-11(8)15/h1,3,7,10H,2,4-6,14H2,(H,18,19)/t10-/m0/s1
InChIKeyUDSRSYBPZGERNL-JTQLQIEISA-N
MW293.28 g/mol
LogP0.68
Rot. Bonds5

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

(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid (PubChem CID 155928165) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
PubChem CID155928165
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N1CCc2cc([N+](=O)[O-])ccc21)C(=O)O
InChIInChI=1S/C13H15N3O5/c14-10(13(18)19)2-4-12(17)15-6-5-8-7-9(16(20)21)1-3-11(8)15/h1,3,7,10H,2,4-6,14H2,(H,18,19)/t10-/m0/s1
InChIKeyUDSRSYBPZGERNL-JTQLQIEISA-N
XLogP0.68
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
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

5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
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
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
(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
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 55452315
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 75402610
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 51281635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid (CID 155928165) is (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid is N[C@@H](CCC(=O)N1CCc2cc([N+](=O)[O-])ccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The InChIKey is UDSRSYBPZGERNL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O5/c14-10(13(18)19)2-4-12(17)15-6-5-8-7-9(16(20)21)1-3-11(8)15/h1,3,7,10H,2,4-6,14H2,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 155928165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).