(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone

C16H19N3O4 — CID 51090848

IUPAC(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
SMILESCCOC1CCN(C(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1
InChIInChI=1S/C16H19N3O4/c1-2-23-12-6-8-18(9-7-12)16(20)13-10-11-4-3-5-14(19(21)22)15(11)17-13/h3-5,10,12,17H,2,6-9H2,1H3
InChIKeyHZNIZGDHAWBOLY-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.72
Rot. Bonds4

About (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone

(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone (PubChem CID 51090848) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
PubChem CID51090848
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
SMILESCCOC1CCN(C(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1
InChIInChI=1S/C16H19N3O4/c1-2-23-12-6-8-18(9-7-12)16(20)13-10-11-4-3-5-14(19(21)22)15(11)17-13/h3-5,10,12,17H,2,6-9H2,1H3
InChIKeyHZNIZGDHAWBOLY-UHFFFAOYSA-N
XLogP2.72
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone?
The IUPAC name of (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone (CID 51090848) is (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone.
What is the SMILES notation for (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone?
The canonical SMILES for (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone is CCOC1CCN(C(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1.
What is the InChIKey of (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone?
The InChIKey is HZNIZGDHAWBOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-23-12-6-8-18(9-7-12)16(20)13-10-11-4-3-5-14(19(21)22)15(11)17-13/h3-5,10,12,17H,2,6-9H2,1H3.
What are the key properties of (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone?
(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone has a molecular weight of 317.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone is sourced from PubChem (CID 51090848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).