5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one

C24H22BrNO4 — CID 3467750

IUPAC5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc(C)o3)c3cc(Br)ccc32)c1
InChIInChI=1S/C24H22BrNO4/c1-14-4-5-15(2)17(10-14)13-26-20-8-7-18(25)11-19(20)24(29,23(26)28)12-21(27)22-9-6-16(3)30-22/h4-11,29H,12-13H2,1-3H3
InChIKeyYRRIYMBKAYKEFD-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.97
Rot. Bonds5

About 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one

5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one (PubChem CID 3467750) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one
PubChem CID3467750
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Name5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc(C)o3)c3cc(Br)ccc32)c1
InChIInChI=1S/C24H22BrNO4/c1-14-4-5-15(2)17(10-14)13-26-20-8-7-18(25)11-19(20)24(29,23(26)28)12-21(27)22-9-6-16(3)30-22/h4-11,29H,12-13H2,1-3H3
InChIKeyYRRIYMBKAYKEFD-UHFFFAOYSA-N
XLogP4.97
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one?
The IUPAC name of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one (CID 3467750) is 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one is Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc(C)o3)c3cc(Br)ccc32)c1.
What is the InChIKey of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one?
The InChIKey is YRRIYMBKAYKEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO4/c1-14-4-5-15(2)17(10-14)13-26-20-8-7-18(25)11-19(20)24(29,23(26)28)12-21(27)22-9-6-16(3)30-22/h4-11,29H,12-13H2,1-3H3.
What are the key properties of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one?
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one has a molecular weight of 468.35 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 3467750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).