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

C38H34N2O5 — CID 72707459

IUPAC[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCCCc1cc(C(c2c[nH]c3ccc(OC)cc23)c2c[nH]c3ccc(OC)cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12
InChIInChI=1S/C38H34N2O5/c1-5-6-23-15-24(16-25-17-35(45-38(23)25)37(41)22-7-9-26(42-2)10-8-22)36(31-20-39-33-13-11-27(43-3)18-29(31)33)32-21-40-34-14-12-28(44-4)19-30(32)34/h7-21,36,39-40H,5-6H2,1-4H3
InChIKeyKJHRFWSUDNEXEI-UHFFFAOYSA-N
MW598.70 g/mol
LogP8.78
Rot. Bonds10

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

[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707459) has the molecular formula C38H34N2O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707459
Molecular FormulaC38H34N2O5
Molecular Weight598.70 g/mol
Exact Mass598.25
IUPAC Name[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCCCc1cc(C(c2c[nH]c3ccc(OC)cc23)c2c[nH]c3ccc(OC)cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12
InChIInChI=1S/C38H34N2O5/c1-5-6-23-15-24(16-25-17-35(45-38(23)25)37(41)22-7-9-26(42-2)10-8-22)36(31-20-39-33-13-11-27(43-3)18-29(31)33)32-21-40-34-14-12-28(44-4)19-30(32)34/h7-21,36,39-40H,5-6H2,1-4H3
InChIKeyKJHRFWSUDNEXEI-UHFFFAOYSA-N
XLogP8.78
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 58.78
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-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707459) is [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is CCCc1cc(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-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is KJHRFWSUDNEXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O5/c1-5-6-23-15-24(16-25-17-35(45-38(23)25)37(41)22-7-9-26(42-2)10-8-22)36(31-20-39-33-13-11-27(43-3)18-29(31)33)32-21-40-34-14-12-28(44-4)19-30(32)34/h7-21,36,39-40H,5-6H2,1-4H3.
What are the key properties of [5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(5-methoxy-1H-indol-3-yl)methyl]-7-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 598.70 g/mol, XLogP of 8.78, 10 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-propyl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).