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

C36H30N2O5 — CID 72707588

IUPAC[5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCCCc1cc(C(c2c[nH]c3ccc(O)cc23)c2c[nH]c3ccc(O)cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12
InChIInChI=1S/C36H30N2O5/c1-3-4-21-13-22(14-23-15-33(43-36(21)23)35(41)20-5-9-26(42-2)10-6-20)34(29-18-37-31-11-7-24(39)16-27(29)31)30-19-38-32-12-8-25(40)17-28(30)32/h5-19,34,37-40H,3-4H2,1-2H3
InChIKeyAHNXCKIKSXUEES-UHFFFAOYSA-N
MW570.65 g/mol
LogP8.18
Rot. Bonds8

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

[5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707588) has the molecular formula C36H30N2O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707588
Molecular FormulaC36H30N2O5
Molecular Weight570.65 g/mol
Exact Mass570.22
IUPAC Name[5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCCCc1cc(C(c2c[nH]c3ccc(O)cc23)c2c[nH]c3ccc(O)cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12
InChIInChI=1S/C36H30N2O5/c1-3-4-21-13-22(14-23-15-33(43-36(21)23)35(41)20-5-9-26(42-2)10-6-20)34(29-18-37-31-11-7-24(39)16-27(29)31)30-19-38-32-12-8-25(40)17-28(30)32/h5-19,34,37-40H,3-4H2,1-2H3
InChIKeyAHNXCKIKSXUEES-UHFFFAOYSA-N
XLogP8.18
TPSA111.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707588) is [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is CCCc1cc(C(c2c[nH]c3ccc(O)cc23)c2c[nH]c3ccc(O)cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12.
What is the InChIKey of [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is AHNXCKIKSXUEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O5/c1-3-4-21-13-22(14-23-15-33(43-36(21)23)35(41)20-5-9-26(42-2)10-6-20)34(29-18-37-31-11-7-24(39)16-27(29)31)30-19-38-32-12-8-25(40)17-28(30)32/h5-19,34,37-40H,3-4H2,1-2H3.
What are the key properties of [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 570.65 g/mol, XLogP of 8.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(5-hydroxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).