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

C31H33NO — CID 162652042

IUPAC3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccccc3)c3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C31H33NO/c1-30(2,3)22-16-21-17-27(33-29(21)25(18-22)31(4,5)6)28(20-12-8-7-9-13-20)24-19-32-26-15-11-10-14-23(24)26/h7-19,28,32H,1-6H3
InChIKeyYJGXXHGAODOPQZ-UHFFFAOYSA-N
MW435.61 g/mol
LogP8.69
Rot. Bonds3

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

3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole (PubChem CID 162652042) has the molecular formula C31H33NO and a molecular weight of 435.61 g/mol. Its IUPAC name is 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole
PubChem CID162652042
Molecular FormulaC31H33NO
Molecular Weight435.61 g/mol
Exact Mass435.26
IUPAC Name3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccccc3)c3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C31H33NO/c1-30(2,3)22-16-21-17-27(33-29(21)25(18-22)31(4,5)6)28(20-12-8-7-9-13-20)24-19-32-26-15-11-10-14-23(24)26/h7-19,28,32H,1-6H3
InChIKeyYJGXXHGAODOPQZ-UHFFFAOYSA-N
XLogP8.69
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole?
The IUPAC name of 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole (CID 162652042) is 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole.
What is the SMILES notation for 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole?
The canonical SMILES for 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole is CC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccccc3)c3c[nH]c4ccccc34)cc2c1.
What is the InChIKey of 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole?
The InChIKey is YJGXXHGAODOPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO/c1-30(2,3)22-16-21-17-27(33-29(21)25(18-22)31(4,5)6)28(20-12-8-7-9-13-20)24-19-32-26-15-11-10-14-23(24)26/h7-19,28,32H,1-6H3.
What are the key properties of 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole?
3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole has a molecular weight of 435.61 g/mol, XLogP of 8.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-1H-indole is sourced from PubChem (CID 162652042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).