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

C26H23ClN4O2 — CID 59657629

IUPAC[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(c1cn(Cc2cnccn2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C26H23ClN4O2/c27-19-5-6-21-22(16-31(24(21)13-19)15-20-14-28-9-10-29-20)25(32)30-11-7-26(8-12-30)23-4-2-1-3-18(23)17-33-26/h1-6,9-10,13-14,16H,7-8,11-12,15,17H2
InChIKeyVNJBKHAFZQIZSR-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.79
Rot. Bonds3

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

[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 59657629) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID59657629
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(c1cn(Cc2cnccn2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C26H23ClN4O2/c27-19-5-6-21-22(16-31(24(21)13-19)15-20-14-28-9-10-29-20)25(32)30-11-7-26(8-12-30)23-4-2-1-3-18(23)17-33-26/h1-6,9-10,13-14,16H,7-8,11-12,15,17H2
InChIKeyVNJBKHAFZQIZSR-UHFFFAOYSA-N
XLogP4.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 59657629) is [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is O=C(c1cn(Cc2cnccn2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is VNJBKHAFZQIZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c27-19-5-6-21-22(16-31(24(21)13-19)15-20-14-28-9-10-29-20)25(32)30-11-7-26(8-12-30)23-4-2-1-3-18(23)17-33-26/h1-6,9-10,13-14,16H,7-8,11-12,15,17H2.
What are the key properties of [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 458.95 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 59657629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).