3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole

C32H34ClNO — CID 162651050

IUPAC3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1ccc(Cl)cc1)c1cc2cc(C(C)(C)C)cc(C(C)(C)C)c2o1
InChIInChI=1S/C32H34ClNO/c1-19-28(24-10-8-9-11-26(24)34-19)29(20-12-14-23(33)15-13-20)27-17-21-16-22(31(2,3)4)18-25(30(21)35-27)32(5,6)7/h8-18,29,34H,1-7H3
InChIKeyYXHACRVQLWGPSU-UHFFFAOYSA-N
MW484.08 g/mol
LogP9.65
Rot. Bonds3

About 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole

3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole (PubChem CID 162651050) has the molecular formula C32H34ClNO and a molecular weight of 484.08 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole
PubChem CID162651050
Molecular FormulaC32H34ClNO
Molecular Weight484.08 g/mol
Exact Mass483.23
IUPAC Name3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1ccc(Cl)cc1)c1cc2cc(C(C)(C)C)cc(C(C)(C)C)c2o1
InChIInChI=1S/C32H34ClNO/c1-19-28(24-10-8-9-11-26(24)34-19)29(20-12-14-23(33)15-13-20)27-17-21-16-22(31(2,3)4)18-25(30(21)35-27)32(5,6)7/h8-18,29,34H,1-7H3
InChIKeyYXHACRVQLWGPSU-UHFFFAOYSA-N
XLogP9.65
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.08
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole (CID 162651050) is 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1C(c1ccc(Cl)cc1)c1cc2cc(C(C)(C)C)cc(C(C)(C)C)c2o1.
What is the InChIKey of 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole?
The InChIKey is YXHACRVQLWGPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO/c1-19-28(24-10-8-9-11-26(24)34-19)29(20-12-14-23(33)15-13-20)27-17-21-16-22(31(2,3)4)18-25(30(21)35-27)32(5,6)7/h8-18,29,34H,1-7H3.
What are the key properties of 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole?
3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole has a molecular weight of 484.08 g/mol, XLogP of 9.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 162651050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).