(3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one

C23H18BrClN2O3 — CID 7106602

IUPAC(3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
SMILESNc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Br)cc32)cc1
InChIInChI=1S/C23H18BrClN2O3/c24-16-7-10-20-18(11-16)23(30,12-21(28)14-5-8-17(26)9-6-14)22(29)27(20)13-15-3-1-2-4-19(15)25/h1-11,30H,12-13,26H2/t23-/m0/s1
InChIKeyFIIXFKMBBUSGEY-QHCPKHFHSA-N
MW485.77 g/mol
LogP4.69
Rot. Bonds5

About (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one

(3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 7106602) has the molecular formula C23H18BrClN2O3 and a molecular weight of 485.77 g/mol. Its IUPAC name is (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID7106602
Molecular FormulaC23H18BrClN2O3
Molecular Weight485.77 g/mol
Exact Mass484.02
IUPAC Name(3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
SMILESNc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Br)cc32)cc1
InChIInChI=1S/C23H18BrClN2O3/c24-16-7-10-20-18(11-16)23(30,12-21(28)14-5-8-17(26)9-6-14)22(29)27(20)13-15-3-1-2-4-19(15)25/h1-11,30H,12-13,26H2/t23-/m0/s1
InChIKeyFIIXFKMBBUSGEY-QHCPKHFHSA-N
XLogP4.69
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.77
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 98168708
(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-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
(3S)-3-[2-(3-aminophenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 7106104
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)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 41339042
(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
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 40875805
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one (CID 7106602) is (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one is Nc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Br)cc32)cc1.
What is the InChIKey of (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is FIIXFKMBBUSGEY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18BrClN2O3/c24-16-7-10-20-18(11-16)23(30,12-21(28)14-5-8-17(26)9-6-14)22(29)27(20)13-15-3-1-2-4-19(15)25/h1-11,30H,12-13,26H2/t23-/m0/s1.
What are the key properties of (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one?
(3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 485.77 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 7106602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).