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

C32H35NO — CID 162649735

IUPAC2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole
SMILESCc1c(C(c2ccccc2)c2cc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)[nH]c2ccccc12
InChIInChI=1S/C32H35NO/c1-20-24-15-11-12-16-26(24)33-29(20)28(21-13-9-8-10-14-21)27-18-22-17-23(31(2,3)4)19-25(30(22)34-27)32(5,6)7/h8-19,28,33H,1-7H3
InChIKeyRCXQYNITDFUABZ-UHFFFAOYSA-N
MW449.64 g/mol
LogP9.00
Rot. Bonds3

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

2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole (PubChem CID 162649735) has the molecular formula C32H35NO and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole.

Molecular Properties

Compound Name2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole
PubChem CID162649735
Molecular FormulaC32H35NO
Molecular Weight449.64 g/mol
Exact Mass449.27
IUPAC Name2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole
SMILESCc1c(C(c2ccccc2)c2cc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)[nH]c2ccccc12
InChIInChI=1S/C32H35NO/c1-20-24-15-11-12-16-26(24)33-29(20)28(21-13-9-8-10-14-21)27-18-22-17-23(31(2,3)4)19-25(30(22)34-27)32(5,6)7/h8-19,28,33H,1-7H3
InChIKeyRCXQYNITDFUABZ-UHFFFAOYSA-N
XLogP9.00
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole?
The IUPAC name of 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole (CID 162649735) is 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole.
What is the SMILES notation for 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole?
The canonical SMILES for 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole is Cc1c(C(c2ccccc2)c2cc3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)[nH]c2ccccc12.
What is the InChIKey of 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole?
The InChIKey is RCXQYNITDFUABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO/c1-20-24-15-11-12-16-26(24)33-29(20)28(21-13-9-8-10-14-21)27-18-22-17-23(31(2,3)4)19-25(30(22)34-27)32(5,6)7/h8-19,28,33H,1-7H3.
What are the key properties of 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole?
2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole has a molecular weight of 449.64 g/mol, XLogP of 9.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-ditert-butyl-1-benzofuran-2-yl)-phenylmethyl]-3-methyl-1H-indole is sourced from PubChem (CID 162649735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).