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

C36H30N2O5 — CID 72707401

IUPAC[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccc(OC)cc45)c4c[nH]c5ccc(OC)cc45)cc(C)c3o2)cc1
InChIInChI=1S/C36H30N2O5/c1-20-13-22(14-23-15-33(43-36(20)23)35(39)21-5-7-24(40-2)8-6-21)34(29-18-37-31-11-9-25(41-3)16-27(29)31)30-19-38-32-12-10-26(42-4)17-28(30)32/h5-19,34,37-38H,1-4H3
InChIKeyNLDWHDCRQOADTN-UHFFFAOYSA-N
MW570.65 g/mol
LogP8.14
Rot. Bonds8

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

[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707401) has the molecular formula C36H30N2O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707401
Molecular FormulaC36H30N2O5
Molecular Weight570.65 g/mol
Exact Mass570.22
IUPAC Name[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccc(OC)cc45)c4c[nH]c5ccc(OC)cc45)cc(C)c3o2)cc1
InChIInChI=1S/C36H30N2O5/c1-20-13-22(14-23-15-33(43-36(20)23)35(39)21-5-7-24(40-2)8-6-21)34(29-18-37-31-11-9-25(41-3)16-27(29)31)30-19-38-32-12-10-26(42-4)17-28(30)32/h5-19,34,37-38H,1-4H3
InChIKeyNLDWHDCRQOADTN-UHFFFAOYSA-N
XLogP8.14
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707401) is [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccc(OC)cc45)c4c[nH]c5ccc(OC)cc45)cc(C)c3o2)cc1.
What is the InChIKey of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is NLDWHDCRQOADTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O5/c1-20-13-22(14-23-15-33(43-36(20)23)35(39)21-5-7-24(40-2)8-6-21)34(29-18-37-31-11-9-25(41-3)16-27(29)31)30-19-38-32-12-10-26(42-4)17-28(30)32/h5-19,34,37-38H,1-4H3.
What are the key properties of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 570.65 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).