(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one

C28H22BrNO3 — CID 1425811

IUPAC(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc4ccccc4c3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C28H22BrNO3/c1-18-6-9-21(10-7-18)26(31)16-28(33)24-15-23(29)12-13-25(24)30(27(28)32)17-19-8-11-20-4-2-3-5-22(20)14-19/h2-15,33H,16-17H2,1H3/t28-/m1/s1
InChIKeyQDKZFMDDPMFJDD-MUUNZHRXSA-N
MW500.39 g/mol
LogP5.92
Rot. Bonds5

About (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one

(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one (PubChem CID 1425811) has the molecular formula C28H22BrNO3 and a molecular weight of 500.39 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
PubChem CID1425811
Molecular FormulaC28H22BrNO3
Molecular Weight500.39 g/mol
Exact Mass499.08
IUPAC Name(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
SMILESCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc4ccccc4c3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C28H22BrNO3/c1-18-6-9-21(10-7-18)26(31)16-28(33)24-15-23(29)12-13-25(24)30(27(28)32)17-19-8-11-20-4-2-3-5-22(20)14-19/h2-15,33H,16-17H2,1H3/t28-/m1/s1
InChIKeyQDKZFMDDPMFJDD-MUUNZHRXSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 41290451
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
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
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
5-bromo-1-butyl-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 17077544
5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 17077823
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3262825

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one (CID 1425811) is (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one is Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc4ccccc4c3)c3ccc(Br)cc32)cc1.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one?
The InChIKey is QDKZFMDDPMFJDD-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H22BrNO3/c1-18-6-9-21(10-7-18)26(31)16-28(33)24-15-23(29)12-13-25(24)30(27(28)32)17-19-8-11-20-4-2-3-5-22(20)14-19/h2-15,33H,16-17H2,1H3/t28-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one?
(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one has a molecular weight of 500.39 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one is sourced from PubChem (CID 1425811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).