3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C28H22N2O4S — CID 108696508

IUPAC3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C28H22N2O4S/c1-16-11-13-35-27(16)24-23(25(31)22-14-17-6-2-5-9-21(17)34-22)26(32)28(33)30(24)12-10-18-15-29-20-8-4-3-7-19(18)20/h2-9,11,13-15,24,29,32H,10,12H2,1H3
InChIKeyILGJUUOKOURPFG-UHFFFAOYSA-N
MW482.56 g/mol
LogP6.11
Rot. Bonds6

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108696508) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
PubChem CID108696508
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
IUPAC Name3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C28H22N2O4S/c1-16-11-13-35-27(16)24-23(25(31)22-14-17-6-2-5-9-21(17)34-22)26(32)28(33)30(24)12-10-18-15-29-20-8-4-3-7-19(18)20/h2-9,11,13-15,24,29,32H,10,12H2,1H3
InChIKeyILGJUUOKOURPFG-UHFFFAOYSA-N
XLogP6.11
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108696508) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The InChIKey is ILGJUUOKOURPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S/c1-16-11-13-35-27(16)24-23(25(31)22-14-17-6-2-5-9-21(17)34-22)26(32)28(33)30(24)12-10-18-15-29-20-8-4-3-7-19(18)20/h2-9,11,13-15,24,29,32H,10,12H2,1H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 482.56 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108696508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).