3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one

C20H22N4O4 — CID 38504479

IUPAC3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H22N4O4/c1-13-18-14(5-4-8-17(18)25)21-19(13)20(26)23-11-9-22(10-12-23)15-6-2-3-7-16(15)24(27)28/h2-3,6-7,21H,4-5,8-12H2,1H3
InChIKeyQIZCANBATKJMAY-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.71
Rot. Bonds3

About 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one

3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 38504479) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
PubChem CID38504479
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H22N4O4/c1-13-18-14(5-4-8-17(18)25)21-19(13)20(26)23-11-9-22(10-12-23)15-6-2-3-7-16(15)24(27)28/h2-3,6-7,21H,4-5,8-12H2,1H3
InChIKeyQIZCANBATKJMAY-UHFFFAOYSA-N
XLogP2.71
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.71
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

3-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one
CID 47006849
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 32522716
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 51177758
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 35814605
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one (CID 38504479) is 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one is Cc1c(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is QIZCANBATKJMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13-18-14(5-4-8-17(18)25)21-19(13)20(26)23-11-9-22(10-12-23)15-6-2-3-7-16(15)24(27)28/h2-3,6-7,21H,4-5,8-12H2,1H3.
What are the key properties of 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one?
3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 382.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 38504479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).