2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H20N6O3 — CID 86919321

IUPAC2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C20H20N6O3/c21-13-16-2-1-6-22-20(16)24-10-8-23(9-11-24)14-19(27)25-7-5-15-3-4-17(26(28)29)12-18(15)25/h1-4,6,12H,5,7-11,14H2
InChIKeyYPJAILDWWQVCNX-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.57
Rot. Bonds4

About 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 86919321) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID86919321
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C20H20N6O3/c21-13-16-2-1-6-22-20(16)24-10-8-23(9-11-24)14-19(27)25-7-5-15-3-4-17(26(28)29)12-18(15)25/h1-4,6,12H,5,7-11,14H2
InChIKeyYPJAILDWWQVCNX-UHFFFAOYSA-N
XLogP1.57
TPSA106.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 10406576
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-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
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-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 133309405
3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile
CID 16603335
1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110427346
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 120762100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 86919321) is 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YPJAILDWWQVCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c21-13-16-2-1-6-22-20(16)24-10-8-23(9-11-24)14-19(27)25-7-5-15-3-4-17(26(28)29)12-18(15)25/h1-4,6,12H,5,7-11,14H2.
What are the key properties of 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 392.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86919321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).