1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone

C21H21N3O3 — CID 84558827

IUPAC1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H21N3O3/c25-21(13-16-5-1-4-8-20(16)24(26)27)23-11-9-15(10-12-23)18-14-22-19-7-3-2-6-17(18)19/h1-8,14-15,22H,9-13H2
InChIKeySOQRPICDIBJDFM-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.02
Rot. Bonds4

About 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 84558827) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID84558827
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H21N3O3/c25-21(13-16-5-1-4-8-20(16)24(26)27)23-11-9-15(10-12-23)18-14-22-19-7-3-2-6-17(18)19/h1-8,14-15,22H,9-13H2
InChIKeySOQRPICDIBJDFM-UHFFFAOYSA-N
XLogP4.02
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone (CID 84558827) is 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is SOQRPICDIBJDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(13-16-5-1-4-8-20(16)24(26)27)23-11-9-15(10-12-23)18-14-22-19-7-3-2-6-17(18)19/h1-8,14-15,22H,9-13H2.
What are the key properties of 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 363.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 84558827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).