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

C39H36N2O5 — CID 72707403

IUPAC[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccc(OC)cc45)c4c[nH]c5ccc(OC)cc45)cc(C(C)(C)C)c3o2)cc1
InChIInChI=1S/C39H36N2O5/c1-39(2,3)32-16-23(15-24-17-35(46-38(24)32)37(42)22-7-9-25(43-4)10-8-22)36(30-20-40-33-13-11-26(44-5)18-28(30)33)31-21-41-34-14-12-27(45-6)19-29(31)34/h7-21,36,40-41H,1-6H3
InChIKeyLNGHMNKENHNRDS-UHFFFAOYSA-N
MW612.73 g/mol
LogP9.13
Rot. Bonds8

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

[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707403) has the molecular formula C39H36N2O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707403
Molecular FormulaC39H36N2O5
Molecular Weight612.73 g/mol
Exact Mass612.26
IUPAC Name[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccc(OC)cc45)c4c[nH]c5ccc(OC)cc45)cc(C(C)(C)C)c3o2)cc1
InChIInChI=1S/C39H36N2O5/c1-39(2,3)32-16-23(15-24-17-35(46-38(24)32)37(42)22-7-9-25(43-4)10-8-22)36(30-20-40-33-13-11-26(44-5)18-28(30)33)31-21-41-34-14-12-27(45-6)19-29(31)34/h7-21,36,40-41H,1-6H3
InChIKeyLNGHMNKENHNRDS-UHFFFAOYSA-N
XLogP9.13
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 59.13
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-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707403) is [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-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(C)(C)C)c3o2)cc1.
What is the InChIKey of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is LNGHMNKENHNRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O5/c1-39(2,3)32-16-23(15-24-17-35(46-38(24)32)37(42)22-7-9-25(43-4)10-8-22)36(30-20-40-33-13-11-26(44-5)18-28(30)33)31-21-41-34-14-12-27(45-6)19-29(31)34/h7-21,36,40-41H,1-6H3.
What are the key properties of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 612.73 g/mol, XLogP of 9.13, 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-tert-butyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).