(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one

C29H30ClNO3 — CID 40875594

IUPAC(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
SMILESCc1c(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c(C)c1C
InChIInChI=1S/C29H30ClNO3/c1-17-18(2)20(4)27(21(5)19(17)3)26(32)16-29(34)24-15-23(30)11-12-25(24)31(28(29)33)14-13-22-9-7-6-8-10-22/h6-12,15,34H,13-14,16H2,1-5H3/t29-/m1/s1
InChIKeyLSAZMIPXYUNJFR-GDLZYMKVSA-N
MW476.02 g/mol
LogP5.93
Rot. Bonds6

About (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one

(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one (PubChem CID 40875594) has the molecular formula C29H30ClNO3 and a molecular weight of 476.02 g/mol. Its IUPAC name is (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
PubChem CID40875594
Molecular FormulaC29H30ClNO3
Molecular Weight476.02 g/mol
Exact Mass475.19
IUPAC Name(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
SMILESCc1c(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c(C)c1C
InChIInChI=1S/C29H30ClNO3/c1-17-18(2)20(4)27(21(5)19(17)3)26(32)16-29(34)24-15-23(30)11-12-25(24)31(28(29)33)14-13-22-9-7-6-8-10-22/h6-12,15,34H,13-14,16H2,1-5H3/t29-/m1/s1
InChIKeyLSAZMIPXYUNJFR-GDLZYMKVSA-N
XLogP5.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
(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-4-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950917
(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-3-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950908
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3797721
(3R)-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40875569
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one?
The IUPAC name of (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one (CID 40875594) is (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one is Cc1c(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c(C)c1C.
What is the InChIKey of (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one?
The InChIKey is LSAZMIPXYUNJFR-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30ClNO3/c1-17-18(2)20(4)27(21(5)19(17)3)26(32)16-29(34)24-15-23(30)11-12-25(24)31(28(29)33)14-13-22-9-7-6-8-10-22/h6-12,15,34H,13-14,16H2,1-5H3/t29-/m1/s1.
What are the key properties of (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one?
(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one has a molecular weight of 476.02 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 40875594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).