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

C31H32ClNO — CID 162650627

IUPAC3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccc(Cl)cc3)c3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C31H32ClNO/c1-30(2,3)21-15-20-16-27(34-29(20)25(17-21)31(4,5)6)28(19-11-13-22(32)14-12-19)24-18-33-26-10-8-7-9-23(24)26/h7-18,28,33H,1-6H3
InChIKeyIMEBLHQAILHACK-UHFFFAOYSA-N
MW470.06 g/mol
LogP9.34
Rot. Bonds3

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

3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole (PubChem CID 162650627) has the molecular formula C31H32ClNO and a molecular weight of 470.06 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole
PubChem CID162650627
Molecular FormulaC31H32ClNO
Molecular Weight470.06 g/mol
Exact Mass469.22
IUPAC Name3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccc(Cl)cc3)c3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C31H32ClNO/c1-30(2,3)21-15-20-16-27(34-29(20)25(17-21)31(4,5)6)28(19-11-13-22(32)14-12-19)24-18-33-26-10-8-7-9-23(24)26/h7-18,28,33H,1-6H3
InChIKeyIMEBLHQAILHACK-UHFFFAOYSA-N
XLogP9.34
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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]-1H-indole?
The IUPAC name of 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole (CID 162650627) is 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole?
The canonical SMILES for 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole is CC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccc(Cl)cc3)c3c[nH]c4ccccc34)cc2c1.
What is the InChIKey of 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole?
The InChIKey is IMEBLHQAILHACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClNO/c1-30(2,3)21-15-20-16-27(34-29(20)25(17-21)31(4,5)6)28(19-11-13-22(32)14-12-19)24-18-33-26-10-8-7-9-23(24)26/h7-18,28,33H,1-6H3.
What are the key properties of 3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole?
3-[(4-chlorophenyl)-(5,7-ditert-butyl-1-benzofuran-2-yl)methyl]-1H-indole has a molecular weight of 470.06 g/mol, XLogP of 9.34, 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]-1H-indole is sourced from PubChem (CID 162650627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).