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

C35H28N2O3 — CID 72707587

IUPAC[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCCc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12
InChIInChI=1S/C35H28N2O3/c1-3-21-16-23(17-24-18-32(40-35(21)24)34(38)22-12-14-25(39-2)15-13-22)33(28-19-36-30-10-6-4-8-26(28)30)29-20-37-31-11-7-5-9-27(29)31/h4-20,33,36-37H,3H2,1-2H3
InChIKeyAWMDVEMAAXMSEW-UHFFFAOYSA-N
MW524.62 g/mol
LogP8.38
Rot. Bonds7

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

[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707587) has the molecular formula C35H28N2O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707587
Molecular FormulaC35H28N2O3
Molecular Weight524.62 g/mol
Exact Mass524.21
IUPAC Name[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCCc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12
InChIInChI=1S/C35H28N2O3/c1-3-21-16-23(17-24-18-32(40-35(21)24)34(38)22-12-14-25(39-2)15-13-22)33(28-19-36-30-10-6-4-8-26(28)30)29-20-37-31-11-7-5-9-27(29)31/h4-20,33,36-37H,3H2,1-2H3
InChIKeyAWMDVEMAAXMSEW-UHFFFAOYSA-N
XLogP8.38
TPSA71.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 58.38
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-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707587) is [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is CCc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12.
What is the InChIKey of [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is AWMDVEMAAXMSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O3/c1-3-21-16-23(17-24-18-32(40-35(21)24)34(38)22-12-14-25(39-2)15-13-22)33(28-19-36-30-10-6-4-8-26(28)30)29-20-37-31-11-7-5-9-27(29)31/h4-20,33,36-37H,3H2,1-2H3.
What are the key properties of [5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 524.62 g/mol, XLogP of 8.38, 7 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-ethyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).