7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole

C36H40N2O — CID 174193998

IUPAC7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole
SMILESCC(C)(C)c1ccc(CC(C)(C)c2ccc(CC(C)(C)c3cccc4cc[nH]c34)c3c2CN=C3)c2ccoc12
InChIInChI=1S/C36H40N2O/c1-34(2,3)31-14-12-24(26-16-18-39-33(26)31)19-35(4,5)29-13-11-25(27-21-37-22-28(27)29)20-36(6,7)30-10-8-9-23-15-17-38-32(23)30/h8-18,21,38H,19-20,22H2,1-7H3
InChIKeyKVGFQAFIZQVUPB-UHFFFAOYSA-N
MW516.73 g/mol
LogP9.18
Rot. Bonds6

About 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole

7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole (PubChem CID 174193998) has the molecular formula C36H40N2O and a molecular weight of 516.73 g/mol. Its IUPAC name is 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole.

Molecular Properties

Compound Name7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole
PubChem CID174193998
Molecular FormulaC36H40N2O
Molecular Weight516.73 g/mol
Exact Mass516.31
IUPAC Name7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole
SMILESCC(C)(C)c1ccc(CC(C)(C)c2ccc(CC(C)(C)c3cccc4cc[nH]c34)c3c2CN=C3)c2ccoc12
InChIInChI=1S/C36H40N2O/c1-34(2,3)31-14-12-24(26-16-18-39-33(26)31)19-35(4,5)29-13-11-25(27-21-37-22-28(27)29)20-36(6,7)30-10-8-9-23-15-17-38-32(23)30/h8-18,21,38H,19-20,22H2,1-7H3
InChIKeyKVGFQAFIZQVUPB-UHFFFAOYSA-N
XLogP9.18
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole?
The IUPAC name of 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole (CID 174193998) is 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole.
What is the SMILES notation for 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole?
The canonical SMILES for 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole is CC(C)(C)c1ccc(CC(C)(C)c2ccc(CC(C)(C)c3cccc4cc[nH]c34)c3c2CN=C3)c2ccoc12.
What is the InChIKey of 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole?
The InChIKey is KVGFQAFIZQVUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O/c1-34(2,3)31-14-12-24(26-16-18-39-33(26)31)19-35(4,5)29-13-11-25(27-21-37-22-28(27)29)20-36(6,7)30-10-8-9-23-15-17-38-32(23)30/h8-18,21,38H,19-20,22H2,1-7H3.
What are the key properties of 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole?
7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole has a molecular weight of 516.73 g/mol, XLogP of 9.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(7-tert-butyl-1-benzofuran-4-yl)-2-methylpropan-2-yl]-4-[2-(1H-indol-7-yl)-2-methylpropyl]-1H-isoindole is sourced from PubChem (CID 174193998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).