[5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone

C37H32N2O3 — CID 72707653

IUPAC[5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C(C)(C)C)c3o2)cc1
InChIInChI=1S/C37H32N2O3/c1-37(2,3)30-18-23(17-24-19-33(42-36(24)30)35(40)22-13-15-25(41-4)16-14-22)34(28-20-38-31-11-7-5-9-26(28)31)29-21-39-32-12-8-6-10-27(29)32/h5-21,34,38-39H,1-4H3
InChIKeyWQTVFUALZFPPFW-UHFFFAOYSA-N
MW552.67 g/mol
LogP9.11
Rot. Bonds6

About [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone

[5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707653) has the molecular formula C37H32N2O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707653
Molecular FormulaC37H32N2O3
Molecular Weight552.67 g/mol
Exact Mass552.24
IUPAC Name[5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C(C)(C)C)c3o2)cc1
InChIInChI=1S/C37H32N2O3/c1-37(2,3)30-18-23(17-24-19-33(42-36(24)30)35(40)22-13-15-25(41-4)16-14-22)34(28-20-38-31-11-7-5-9-26(28)31)29-21-39-32-12-8-6-10-27(29)32/h5-21,34,38-39H,1-4H3
InChIKeyWQTVFUALZFPPFW-UHFFFAOYSA-N
XLogP9.11
TPSA71.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707653) is [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C(C)(C)C)c3o2)cc1.
What is the InChIKey of [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is WQTVFUALZFPPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O3/c1-37(2,3)30-18-23(17-24-19-33(42-36(24)30)35(40)22-13-15-25(41-4)16-14-22)34(28-20-38-31-11-7-5-9-26(28)31)29-21-39-32-12-8-6-10-27(29)32/h5-21,34,38-39H,1-4H3.
What are the key properties of [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 552.67 g/mol, XLogP of 9.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).