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

C26H26BrNO4 — CID 3835890

IUPAC5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1
InChIInChI=1S/C26H26BrNO4/c1-15(2)18-7-5-16(3)19(11-18)14-28-22-9-8-20(27)12-21(22)26(31,25(28)30)13-23(29)24-10-6-17(4)32-24/h5-12,15,31H,13-14H2,1-4H3
InChIKeyIWTLDUBGBROITK-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.79
Rot. Bonds6

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

5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one (PubChem CID 3835890) has the molecular formula C26H26BrNO4 and a molecular weight of 496.40 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
PubChem CID3835890
Molecular FormulaC26H26BrNO4
Molecular Weight496.40 g/mol
Exact Mass495.10
IUPAC Name5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1
InChIInChI=1S/C26H26BrNO4/c1-15(2)18-7-5-16(3)19(11-18)14-28-22-9-8-20(27)12-21(22)26(31,25(28)30)13-23(29)24-10-6-17(4)32-24/h5-12,15,31H,13-14H2,1-4H3
InChIKeyIWTLDUBGBROITK-UHFFFAOYSA-N
XLogP5.79
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one (CID 3835890) is 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1.
What is the InChIKey of 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?
The InChIKey is IWTLDUBGBROITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO4/c1-15(2)18-7-5-16(3)19(11-18)14-28-22-9-8-20(27)12-21(22)26(31,25(28)30)13-23(29)24-10-6-17(4)32-24/h5-12,15,31H,13-14H2,1-4H3.
What are the key properties of 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?
5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one has a molecular weight of 496.40 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one is sourced from PubChem (CID 3835890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).