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

C29H28N2O2 — CID 15953022

IUPAC(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESCc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C29H28N2O2/c1-21-27(24-12-6-8-14-26(24)31(21)19-22-9-3-2-4-10-22)28(32)30-17-15-29(16-18-30)25-13-7-5-11-23(25)20-33-29/h2-14H,15-20H2,1H3
InChIKeyMJFFSDYJUCUECB-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.66
Rot. Bonds3

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

(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 15953022) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID15953022
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESCc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C29H28N2O2/c1-21-27(24-12-6-8-14-26(24)31(21)19-22-9-3-2-4-10-22)28(32)30-17-15-29(16-18-30)25-13-7-5-11-23(25)20-33-29/h2-14H,15-20H2,1H3
InChIKeyMJFFSDYJUCUECB-UHFFFAOYSA-N
XLogP5.66
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 15953022) is (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is MJFFSDYJUCUECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-21-27(24-12-6-8-14-26(24)31(21)19-22-9-3-2-4-10-22)28(32)30-17-15-29(16-18-30)25-13-7-5-11-23(25)20-33-29/h2-14H,15-20H2,1H3.
What are the key properties of (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 436.56 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 15953022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).