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

C34H26N2O2 — CID 72707522

IUPAC[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C)c3o2)cc1
InChIInChI=1S/C34H26N2O2/c1-20-11-13-22(14-12-20)33(37)31-17-24-16-23(15-21(2)34(24)38-31)32(27-18-35-29-9-5-3-7-25(27)29)28-19-36-30-10-6-4-8-26(28)30/h3-19,32,35-36H,1-2H3
InChIKeyPABXBRMKJQONSO-UHFFFAOYSA-N
MW494.59 g/mol
LogP8.42
Rot. Bonds5

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

[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone (PubChem CID 72707522) has the molecular formula C34H26N2O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
PubChem CID72707522
Molecular FormulaC34H26N2O2
Molecular Weight494.59 g/mol
Exact Mass494.20
IUPAC Name[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C)c3o2)cc1
InChIInChI=1S/C34H26N2O2/c1-20-11-13-22(14-12-20)33(37)31-17-24-16-23(15-21(2)34(24)38-31)32(27-18-35-29-9-5-3-7-25(27)29)28-19-36-30-10-6-4-8-26(28)30/h3-19,32,35-36H,1-2H3
InChIKeyPABXBRMKJQONSO-UHFFFAOYSA-N
XLogP8.42
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone (CID 72707522) is [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C)c3o2)cc1.
What is the InChIKey of [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The InChIKey is PABXBRMKJQONSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O2/c1-20-11-13-22(14-12-20)33(37)31-17-24-16-23(15-21(2)34(24)38-31)32(27-18-35-29-9-5-3-7-25(27)29)28-19-36-30-10-6-4-8-26(28)30/h3-19,32,35-36H,1-2H3.
What are the key properties of [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
[5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone has a molecular weight of 494.59 g/mol, XLogP of 8.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(1H-indol-3-yl)methyl]-7-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 72707522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).