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

C23H27N3O4 — CID 46704822

IUPAC(5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone
SMILESCCCCCn1cc(C2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c2ccccc21
InChIInChI=1S/C23H27N3O4/c1-2-3-6-13-25-16-19(18-7-4-5-8-20(18)25)17-11-14-24(15-12-17)23(27)21-9-10-22(30-21)26(28)29/h4-5,7-10,16-17H,2-3,6,11-15H2,1H3
InChIKeyRKGCJNIURGBNTD-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.35
Rot. Bonds7

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

(5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone (PubChem CID 46704822) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone
PubChem CID46704822
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone
SMILESCCCCCn1cc(C2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c2ccccc21
InChIInChI=1S/C23H27N3O4/c1-2-3-6-13-25-16-19(18-7-4-5-8-20(18)25)17-11-14-24(15-12-17)23(27)21-9-10-22(30-21)26(28)29/h4-5,7-10,16-17H,2-3,6,11-15H2,1H3
InChIKeyRKGCJNIURGBNTD-UHFFFAOYSA-N
XLogP5.35
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone (CID 46704822) is (5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone is CCCCCn1cc(C2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c2ccccc21.
What is the InChIKey of (5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone?
The InChIKey is RKGCJNIURGBNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-3-6-13-25-16-19(18-7-4-5-8-20(18)25)17-11-14-24(15-12-17)23(27)21-9-10-22(30-21)26(28)29/h4-5,7-10,16-17H,2-3,6,11-15H2,1H3.
What are the key properties of (5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone?
(5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrofuran-2-yl)-[4-(1-pentylindol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46704822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).