1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid

C21H21N3O4 — CID 10271061

IUPAC1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)CC1
InChIInChI=1S/C21H21N3O4/c25-21(26)15-9-11-22(12-10-15)13-16-14-23(20-4-2-1-3-19(16)20)17-5-7-18(8-6-17)24(27)28/h1-8,14-15H,9-13H2,(H,25,26)
InChIKeyRHFPQRUZTAEPLK-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.84
Rot. Bonds5

About 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid

1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 10271061) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid
PubChem CID10271061
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)CC1
InChIInChI=1S/C21H21N3O4/c25-21(26)15-9-11-22(12-10-15)13-16-14-23(20-4-2-1-3-19(16)20)17-5-7-18(8-6-17)24(27)28/h1-8,14-15H,9-13H2,(H,25,26)
InChIKeyRHFPQRUZTAEPLK-UHFFFAOYSA-N
XLogP3.84
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.84
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'}

Analyze 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid (CID 10271061) is 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)CC1.
What is the InChIKey of 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is RHFPQRUZTAEPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-21(26)15-9-11-22(12-10-15)13-16-14-23(20-4-2-1-3-19(16)20)17-5-7-18(8-6-17)24(27)28/h1-8,14-15H,9-13H2,(H,25,26).
What are the key properties of 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid?
1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 10271061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).