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

C36H30N2O3 — CID 72707402

IUPAC[5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C(C)C)c3o2)cc1
InChIInChI=1S/C36H30N2O3/c1-21(2)28-17-23(16-24-18-33(41-36(24)28)35(39)22-12-14-25(40-3)15-13-22)34(29-19-37-31-10-6-4-8-26(29)31)30-20-38-32-11-7-5-9-27(30)32/h4-21,34,37-38H,1-3H3
InChIKeyIFBRHOTXYWKHCT-UHFFFAOYSA-N
MW538.65 g/mol
LogP8.94
Rot. Bonds7

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

[5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 72707402) has the molecular formula C36H30N2O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is [5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID72707402
Molecular FormulaC36H30N2O3
Molecular Weight538.65 g/mol
Exact Mass538.23
IUPAC Name[5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C(C)C)c3o2)cc1
InChIInChI=1S/C36H30N2O3/c1-21(2)28-17-23(16-24-18-33(41-36(24)28)35(39)22-12-14-25(40-3)15-13-22)34(29-19-37-31-10-6-4-8-26(29)31)30-20-38-32-11-7-5-9-27(30)32/h4-21,34,37-38H,1-3H3
InChIKeyIFBRHOTXYWKHCT-UHFFFAOYSA-N
XLogP8.94
TPSA71.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 58.94
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-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone (CID 72707402) is [5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C(C)C)c3o2)cc1.
What is the InChIKey of [5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is IFBRHOTXYWKHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O3/c1-21(2)28-17-23(16-24-18-33(41-36(24)28)35(39)22-12-14-25(40-3)15-13-22)34(29-19-37-31-10-6-4-8-26(29)31)30-20-38-32-11-7-5-9-27(30)32/h4-21,34,37-38H,1-3H3.
What are the key properties of [5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone?
[5-[bis(1H-indol-3-yl)methyl]-7-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 538.65 g/mol, XLogP of 8.94, 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-propan-2-yl-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72707402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).