5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one

C23H17BrClNO3 — CID 17077782

IUPAC5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C23H17BrClNO3/c24-17-8-11-20-19(12-17)23(29,13-21(27)16-4-2-1-3-5-16)22(28)26(20)14-15-6-9-18(25)10-7-15/h1-12,29H,13-14H2
InChIKeyTUJRRXDPYKGGCY-UHFFFAOYSA-N
MW470.75 g/mol
LogP5.11
Rot. Bonds5

About 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one

5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one (PubChem CID 17077782) has the molecular formula C23H17BrClNO3 and a molecular weight of 470.75 g/mol. Its IUPAC name is 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one.

Molecular Properties

Compound Name5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
PubChem CID17077782
Molecular FormulaC23H17BrClNO3
Molecular Weight470.75 g/mol
Exact Mass469.01
IUPAC Name5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C23H17BrClNO3/c24-17-8-11-20-19(12-17)23(29,13-21(27)16-4-2-1-3-5-16)22(28)26(20)14-15-6-9-18(25)10-7-15/h1-12,29H,13-14H2
InChIKeyTUJRRXDPYKGGCY-UHFFFAOYSA-N
XLogP5.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077809
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 98168708
(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
CID 1425811

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The IUPAC name of 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one (CID 17077782) is 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one.
What is the SMILES notation for 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The canonical SMILES for 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one is O=C(CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Br)cc21)c1ccccc1.
What is the InChIKey of 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
The InChIKey is TUJRRXDPYKGGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClNO3/c24-17-8-11-20-19(12-17)23(29,13-21(27)16-4-2-1-3-5-16)22(28)26(20)14-15-6-9-18(25)10-7-15/h1-12,29H,13-14H2.
What are the key properties of 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one?
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one has a molecular weight of 470.75 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one is sourced from PubChem (CID 17077782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).