3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole

C25H21NO2 — CID 162655527

IUPAC3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole
SMILESCOc1ccc(C(c2cc3ccccc3o2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H21NO2/c1-16-24(20-8-4-5-9-21(20)26-16)25(17-11-13-19(27-2)14-12-17)23-15-18-7-3-6-10-22(18)28-23/h3-15,25-26H,1-2H3
InChIKeyYANWLBFBHJAYDF-UHFFFAOYSA-N
MW367.45 g/mol
LogP6.41
Rot. Bonds4

About 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole

3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole (PubChem CID 162655527) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole
PubChem CID162655527
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole
SMILESCOc1ccc(C(c2cc3ccccc3o2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H21NO2/c1-16-24(20-8-4-5-9-21(20)26-16)25(17-11-13-19(27-2)14-12-17)23-15-18-7-3-6-10-22(18)28-23/h3-15,25-26H,1-2H3
InChIKeyYANWLBFBHJAYDF-UHFFFAOYSA-N
XLogP6.41
TPSA38.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole (CID 162655527) is 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole is COc1ccc(C(c2cc3ccccc3o2)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole?
The InChIKey is YANWLBFBHJAYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2/c1-16-24(20-8-4-5-9-21(20)26-16)25(17-11-13-19(27-2)14-12-17)23-15-18-7-3-6-10-22(18)28-23/h3-15,25-26H,1-2H3.
What are the key properties of 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole?
3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole has a molecular weight of 367.45 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 162655527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).