(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one

C25H22ClNO3 — CID 7312891

IUPAC(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H22ClNO3/c1-17-7-9-19(10-8-17)23(28)16-25(30)21-15-20(26)11-12-22(21)27(24(25)29)14-13-18-5-3-2-4-6-18/h2-12,15,30H,13-14,16H2,1H3/t25-/m0/s1
InChIKeyBTRXSUBINBEVPR-VWLOTQADSA-N
MW419.91 g/mol
LogP4.70
Rot. Bonds6

About (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one

(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one (PubChem CID 7312891) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
PubChem CID7312891
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H22ClNO3/c1-17-7-9-19(10-8-17)23(28)16-25(30)21-15-20(26)11-12-22(21)27(24(25)29)14-13-18-5-3-2-4-6-18/h2-12,15,30H,13-14,16H2,1H3/t25-/m0/s1
InChIKeyBTRXSUBINBEVPR-VWLOTQADSA-N
XLogP4.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1257557
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950917
(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 40875594
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 40875468
(3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1258886
5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2983677
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950908
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106116
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3S)-5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 92853040

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The IUPAC name of (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one (CID 7312891) is (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one is Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The InChIKey is BTRXSUBINBEVPR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-17-7-9-19(10-8-17)23(28)16-25(30)21-15-20(26)11-12-22(21)27(24(25)29)14-13-18-5-3-2-4-6-18/h2-12,15,30H,13-14,16H2,1H3/t25-/m0/s1.
What are the key properties of (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one has a molecular weight of 419.91 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 7312891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).