5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole

C20H21N3O2 — CID 746856

IUPAC5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]c(CN3CCCCC3)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H21N3O2/c24-23(25)16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)19(21-18)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,21H,2,5-6,11-12,14H2
InChIKeyNLUCZSYQXNMEBE-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.73
Rot. Bonds4

About 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole

5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole (PubChem CID 746856) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole.

Molecular Properties

Compound Name5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole
PubChem CID746856
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]c(CN3CCCCC3)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H21N3O2/c24-23(25)16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)19(21-18)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,21H,2,5-6,11-12,14H2
InChIKeyNLUCZSYQXNMEBE-UHFFFAOYSA-N
XLogP4.73
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.73
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 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole?
The IUPAC name of 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole (CID 746856) is 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole.
What is the SMILES notation for 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole?
The canonical SMILES for 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole is O=[N+]([O-])c1ccc2[nH]c(CN3CCCCC3)c(-c3ccccc3)c2c1.
What is the InChIKey of 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole?
The InChIKey is NLUCZSYQXNMEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-23(25)16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)19(21-18)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,21H,2,5-6,11-12,14H2.
What are the key properties of 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole?
5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole has a molecular weight of 335.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenyl-2-(piperidin-1-ylmethyl)-1H-indole is sourced from PubChem (CID 746856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).