1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid

C15H17N3O5 — CID 119903919

IUPAC1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C15H17N3O5/c19-14(9-16-5-3-11(8-16)15(20)21)17-6-4-10-1-2-12(18(22)23)7-13(10)17/h1-2,7,11H,3-6,8-9H2,(H,20,21)
InChIKeySYKJHUGNUBGPTN-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.89
Rot. Bonds4

About 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119903919) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID119903919
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C15H17N3O5/c19-14(9-16-5-3-11(8-16)15(20)21)17-6-4-10-1-2-12(18(22)23)7-13(10)17/h1-2,7,11H,3-6,8-9H2,(H,20,21)
InChIKeySYKJHUGNUBGPTN-UHFFFAOYSA-N
XLogP0.89
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.89
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

1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 174698531
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 120762100
6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
CID 87958898
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 86919321
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699459
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 119903919) is 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)C1.
What is the InChIKey of 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SYKJHUGNUBGPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-14(9-16-5-3-11(8-16)15(20)21)17-6-4-10-1-2-12(18(22)23)7-13(10)17/h1-2,7,11H,3-6,8-9H2,(H,20,21).
What are the key properties of 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119903919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).