(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one

C29H21BrClNO3 — CID 98168708

IUPAC(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H21BrClNO3/c30-23-14-15-26-24(16-23)29(35,28(34)32(26)18-22-8-4-5-9-25(22)31)17-27(33)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-16,35H,17-18H2/t29-/m1/s1
InChIKeyDZYTVXSBRNGDHI-GDLZYMKVSA-N
MW546.85 g/mol
LogP6.78
Rot. Bonds6

About (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one

(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one (PubChem CID 98168708) has the molecular formula C29H21BrClNO3 and a molecular weight of 546.85 g/mol. Its IUPAC name is (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
PubChem CID98168708
Molecular FormulaC29H21BrClNO3
Molecular Weight546.85 g/mol
Exact Mass545.04
IUPAC Name(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H21BrClNO3/c30-23-14-15-26-24(16-23)29(35,28(34)32(26)18-22-8-4-5-9-25(22)31)17-27(33)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-16,35H,17-18H2/t29-/m1/s1
InChIKeyDZYTVXSBRNGDHI-GDLZYMKVSA-N
XLogP6.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 7106602
(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 98168719
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 40875805
(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 1216234

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one?
The IUPAC name of (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one (CID 98168708) is (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one?
The InChIKey is DZYTVXSBRNGDHI-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H21BrClNO3/c30-23-14-15-26-24(16-23)29(35,28(34)32(26)18-22-8-4-5-9-25(22)31)17-27(33)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-16,35H,17-18H2/t29-/m1/s1.
What are the key properties of (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one?
(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one has a molecular weight of 546.85 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 98168708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).