1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone

C22H22N2O3S — CID 135119539

About 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone

1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone (PubChem CID 135119539) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
• PubChem CID: 135119539
• Molecular Formula: C22H22N2O3S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.14
• IUPAC Name: 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(C(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)s1
• InChI: InChI=1S/C22H22N2O3S/c1-14(25)18-6-7-19(28-18)21(26)24-11-9-22(10-12-24)20-16(8-13-27-22)15-4-2-3-5-17(15)23-20/h2-7,23H,8-13H2,1H3
• InChIKey: PXFHZDRVRTUDFI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone (CID 135119539) is 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)s1.

What is the InChIKey of 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone?

The InChIKey is PXFHZDRVRTUDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14(25)18-6-7-19(28-18)21(26)24-11-9-22(10-12-24)20-16(8-13-27-22)15-4-2-3-5-17(15)23-20/h2-7,23H,8-13H2,1H3.

What are the key properties of 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone?

1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone has a molecular weight of 394.50 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 135119539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).