[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C29H27FN2O2 — CID 15951556

IUPAC[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESCc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C29H27FN2O2/c1-20-27(24-10-3-5-12-26(24)32(20)18-21-7-6-9-23(30)17-21)28(33)31-15-13-29(14-16-31)25-11-4-2-8-22(25)19-34-29/h2-12,17H,13-16,18-19H2,1H3
InChIKeyUDOUHLAUCBITGP-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.80
Rot. Bonds3

About [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 15951556) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID15951556
Molecular FormulaC29H27FN2O2
Molecular Weight454.55 g/mol
Exact Mass454.21
IUPAC Name[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESCc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C29H27FN2O2/c1-20-27(24-10-3-5-12-26(24)32(20)18-21-7-6-9-23(30)17-21)28(33)31-15-13-29(14-16-31)25-11-4-2-8-22(25)19-34-29/h2-12,17H,13-16,18-19H2,1H3
InChIKeyUDOUHLAUCBITGP-UHFFFAOYSA-N
XLogP5.80
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 15951556) is [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is UDOUHLAUCBITGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2/c1-20-27(24-10-3-5-12-26(24)32(20)18-21-7-6-9-23(30)17-21)28(33)31-15-13-29(14-16-31)25-11-4-2-8-22(25)19-34-29/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 454.55 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 15951556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).