1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone

C14H17N3O3 — CID 32728455

IUPAC1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H17N3O3/c18-14(10-15-6-1-2-7-15)16-8-5-11-3-4-12(17(19)20)9-13(11)16/h3-4,9H,1-2,5-8,10H2
InChIKeyNPSDISVXBNNEDR-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.58
Rot. Bonds3

About 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone

1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone (PubChem CID 32728455) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
PubChem CID32728455
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H17N3O3/c18-14(10-15-6-1-2-7-15)16-8-5-11-3-4-12(17(19)20)9-13(11)16/h3-4,9H,1-2,5-8,10H2
InChIKeyNPSDISVXBNNEDR-UHFFFAOYSA-N
XLogP1.58
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
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

6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
CID 87958898
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903919
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 174698531
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
1-(6-amino-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
CID 20773361
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
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 120762100
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone (CID 32728455) is 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone?
The InChIKey is NPSDISVXBNNEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-14(10-15-6-1-2-7-15)16-8-5-11-3-4-12(17(19)20)9-13(11)16/h3-4,9H,1-2,5-8,10H2.
What are the key properties of 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone?
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone has a molecular weight of 275.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 32728455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).