[4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

C20H21N3O4 — CID 44522174

IUPAC[4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1ccc2c(c1)c(C1CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC1)cn2C
InChIInChI=1S/C20H21N3O4/c1-13-3-4-17-15(11-13)16(12-21(17)2)14-7-9-22(10-8-14)20(24)18-5-6-19(27-18)23(25)26/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyAFNUFWMZUGLPLX-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.01
Rot. Bonds3

About [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 44522174) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID44522174
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1ccc2c(c1)c(C1CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC1)cn2C
InChIInChI=1S/C20H21N3O4/c1-13-3-4-17-15(11-13)16(12-21(17)2)14-7-9-22(10-8-14)20(24)18-5-6-19(27-18)23(25)26/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyAFNUFWMZUGLPLX-UHFFFAOYSA-N
XLogP4.01
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 44522174) is [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is Cc1ccc2c(c1)c(C1CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC1)cn2C.
What is the InChIKey of [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is AFNUFWMZUGLPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-3-4-17-15(11-13)16(12-21(17)2)14-7-9-22(10-8-14)20(24)18-5-6-19(27-18)23(25)26/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 367.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,5-dimethylindol-3-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 44522174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).