[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C23H26N4O3 — CID 55914067

IUPAC[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C23H26N4O3/c1-17(2)15-26-16-19(18-7-3-4-8-20(18)26)23(28)25-13-11-24(12-14-25)21-9-5-6-10-22(21)27(29)30/h3-10,16-17H,11-15H2,1-2H3
InChIKeyCTPJGOHQWQBQPK-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.17
Rot. Bonds5

About [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55914067) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID55914067
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C23H26N4O3/c1-17(2)15-26-16-19(18-7-3-4-8-20(18)26)23(28)25-13-11-24(12-14-25)21-9-5-6-10-22(21)27(29)30/h3-10,16-17H,11-15H2,1-2H3
InChIKeyCTPJGOHQWQBQPK-UHFFFAOYSA-N
XLogP4.17
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
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-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 52708336
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
(3-hydroxypiperidin-1-yl)-[1-(2-methylpropyl)indol-3-yl]methanone
CID 110900774
(1,3-diphenylpyrazol-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26287013
10-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acridin-9-one
CID 38505423
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2-methylpropyl)indole-3-carboxamide
CID 56523326
(1-ethylindol-3-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95606910
2-[4-[1-(2-methylpropyl)indole-3-carbonyl]morpholin-2-yl]acetic acid
CID 119248799
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
(6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26782998
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methyl-2-(2-methylpropyl)pyrido[3,4-b]indol-1-one
CID 5322859

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 55914067) is [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is CC(C)Cn1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c2ccccc21.
What is the InChIKey of [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is CTPJGOHQWQBQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-17(2)15-26-16-19(18-7-3-4-8-20(18)26)23(28)25-13-11-24(12-14-25)21-9-5-6-10-22(21)27(29)30/h3-10,16-17H,11-15H2,1-2H3.
What are the key properties of [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 406.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55914067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).