[6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone

C27H24ClN3O2 — CID 90929267

About [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone

[6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone (PubChem CID 90929267) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

• Compound Name: [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone
• PubChem CID: 90929267
• Molecular Formula: C27H24ClN3O2
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.16
• IUPAC Name: [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone
• SMILES: O=C(c1cn(Cc2ccncc2)c2cc(Cl)ccc12)[C@@H]1OC2(CCNCC2)c2ccccc21
• InChI: InChI=1S/C27H24ClN3O2/c28-19-5-6-20-22(17-31(24(20)15-19)16-18-7-11-29-12-8-18)25(32)26-21-3-1-2-4-23(21)27(33-26)9-13-30-14-10-27/h1-8,11-12,15,17,26,30H,9-10,13-14,16H2/t26-/m1/s1
• InChIKey: KMRSJRHQKVUFLN-AREMUKBSSA-N
• XLogP: 5.27
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?

The IUPAC name of [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone (CID 90929267) is [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone.

What is the SMILES notation for [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?

The canonical SMILES for [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone is O=C(c1cn(Cc2ccncc2)c2cc(Cl)ccc12)[C@@H]1OC2(CCNCC2)c2ccccc21.

What is the InChIKey of [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?

The InChIKey is KMRSJRHQKVUFLN-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c28-19-5-6-20-22(17-31(24(20)15-19)16-18-7-11-29-12-8-18)25(32)26-21-3-1-2-4-23(21)27(33-26)9-13-30-14-10-27/h1-8,11-12,15,17,26,30H,9-10,13-14,16H2/t26-/m1/s1.

What are the key properties of [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?

[6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone has a molecular weight of 457.96 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-1-(pyridin-4-ylmethyl)indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 90929267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).