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

C26H28ClN3O2 — CID 69014501

IUPAC[6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(c1cn(C[C@H]2CCCN2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C26H28ClN3O2/c27-19-7-8-21-22(16-30(24(21)14-19)15-20-5-3-11-28-20)25(31)29-12-9-26(10-13-29)23-6-2-1-4-18(23)17-32-26/h1-2,4,6-8,14,16,20,28H,3,5,9-13,15,17H2/t20-/m1/s1
InChIKeyWWLHNRQKBBNGPW-HXUWFJFHSA-N
MW449.98 g/mol
LogP4.71
Rot. Bonds3

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

[6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 69014501) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID69014501
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name[6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(c1cn(C[C@H]2CCCN2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C26H28ClN3O2/c27-19-7-8-21-22(16-30(24(21)14-19)15-20-5-3-11-28-20)25(31)29-12-9-26(10-13-29)23-6-2-1-4-18(23)17-32-26/h1-2,4,6-8,14,16,20,28H,3,5,9-13,15,17H2/t20-/m1/s1
InChIKeyWWLHNRQKBBNGPW-HXUWFJFHSA-N
XLogP4.71
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-ylmethanone;dihydrochloride
CID 25001925
[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657538
[6-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 11993729
2-[[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
CID 69016988
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone
CID 59657586
[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 56839963
[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657629
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile
CID 15952033
tert-butyl (2S)-2-[[6-chloro-3-(spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 25001924
[(1S)-1-(3-chlorophenyl)-1-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-[(2S)-pyrrolidin-2-yl]ethyl] 2,2,2-trifluoroacetate
CID 68961527
2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
CID 69016185
2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile
CID 15953020

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 69014501) is [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is O=C(c1cn(C[C@H]2CCCN2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is WWLHNRQKBBNGPW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-19-7-8-21-22(16-30(24(21)14-19)15-20-5-3-11-28-20)25(31)29-12-9-26(10-13-29)23-6-2-1-4-18(23)17-32-26/h1-2,4,6-8,14,16,20,28H,3,5,9-13,15,17H2/t20-/m1/s1.
What are the key properties of [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
[6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 449.98 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-[[(2R)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 69014501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).