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

C37H32N2O5 — CID 72707519

IUPAC[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCCc1cc(C(c2c[nH]c3ccc(OC)cc23)c2c[nH]c3ccc(OC)cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12
InChIInChI=1S/C37H32N2O5/c1-5-21-14-23(15-24-16-34(44-37(21)24)36(40)22-6-8-25(41-2)9-7-22)35(30-19-38-32-12-10-26(42-3)17-28(30)32)31-20-39-33-13-11-27(43-4)18-29(31)33/h6-20,35,38-39H,5H2,1-4H3
InChIKeyXNPFKDNMSUISOQ-UHFFFAOYSA-N
MW584.67 g/mol
LogP8.39
Rot. Bonds9

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

[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707519) has the molecular formula C37H32N2O5 and a molecular weight of 584.67 g/mol. Its IUPAC name is [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707519
Molecular FormulaC37H32N2O5
Molecular Weight584.67 g/mol
Exact Mass584.23
IUPAC Name[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCCc1cc(C(c2c[nH]c3ccc(OC)cc23)c2c[nH]c3ccc(OC)cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12
InChIInChI=1S/C37H32N2O5/c1-5-21-14-23(15-24-16-34(44-37(21)24)36(40)22-6-8-25(41-2)9-7-22)35(30-19-38-32-12-10-26(42-3)17-28(30)32)31-20-39-33-13-11-27(43-4)18-29(31)33/h6-20,35,38-39H,5H2,1-4H3
InChIKeyXNPFKDNMSUISOQ-UHFFFAOYSA-N
XLogP8.39
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 58.39
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-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707519) is [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is CCc1cc(C(c2c[nH]c3ccc(OC)cc23)c2c[nH]c3ccc(OC)cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12.
What is the InChIKey of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is XNPFKDNMSUISOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O5/c1-5-21-14-23(15-24-16-34(44-37(21)24)36(40)22-6-8-25(41-2)9-7-22)35(30-19-38-32-12-10-26(42-3)17-28(30)32)31-20-39-33-13-11-27(43-4)18-29(31)33/h6-20,35,38-39H,5H2,1-4H3.
What are the key properties of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 584.67 g/mol, XLogP of 8.39, 9 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-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).