(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one

C23H17BrINO3 — CID 98168699

IUPAC(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(I)cc1
InChIInChI=1S/C23H17BrINO3/c24-17-8-11-20-19(12-17)23(29,13-21(27)16-6-9-18(25)10-7-16)22(28)26(20)14-15-4-2-1-3-5-15/h1-12,29H,13-14H2/t23-/m1/s1
InChIKeyHMSWCDIDMZWNIW-HSZRJFAPSA-N
MW562.20 g/mol
LogP5.06
Rot. Bonds5

About (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one

(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one (PubChem CID 98168699) has the molecular formula C23H17BrINO3 and a molecular weight of 562.20 g/mol. Its IUPAC name is (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
PubChem CID98168699
Molecular FormulaC23H17BrINO3
Molecular Weight562.20 g/mol
Exact Mass560.94
IUPAC Name(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(I)cc1
InChIInChI=1S/C23H17BrINO3/c24-17-8-11-20-19(12-17)23(29,13-21(27)16-6-9-18(25)10-7-16)22(28)26(20)14-15-4-2-1-3-5-15/h1-12,29H,13-14H2/t23-/m1/s1
InChIKeyHMSWCDIDMZWNIW-HSZRJFAPSA-N
XLogP5.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.20
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
1-benzyl-5-bromo-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3587004

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one (CID 98168699) is (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccc(I)cc1.
What is the InChIKey of (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is HMSWCDIDMZWNIW-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17BrINO3/c24-17-8-11-20-19(12-17)23(29,13-21(27)16-6-9-18(25)10-7-16)22(28)26(20)14-15-4-2-1-3-5-15/h1-12,29H,13-14H2/t23-/m1/s1.
What are the key properties of (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 562.20 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 98168699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).