1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one

C27H26ClNO3 — CID 15999842

IUPAC1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
SMILESCC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C27H26ClNO3/c1-26(2,3)20-11-9-19(10-12-20)24(30)16-27(32)22-15-21(28)13-14-23(22)29(25(27)31)17-18-7-5-4-6-8-18/h4-15,32H,16-17H2,1-3H3
InChIKeySFZXWRRPDZZGNR-UHFFFAOYSA-N
MW447.96 g/mol
LogP5.64
Rot. Bonds5

About 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one

1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one (PubChem CID 15999842) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
PubChem CID15999842
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Name1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
SMILESCC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C27H26ClNO3/c1-26(2,3)20-11-9-19(10-12-20)24(30)16-27(32)22-15-21(28)13-14-23(22)29(25(27)31)17-18-7-5-4-6-8-18/h4-15,32H,16-17H2,1-3H3
InChIKeySFZXWRRPDZZGNR-UHFFFAOYSA-N
XLogP5.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106116
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one
CID 17077612
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 41290451
5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 3569281
(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 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one (CID 15999842) is 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one is CC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one?
The InChIKey is SFZXWRRPDZZGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-26(2,3)20-11-9-19(10-12-20)24(30)16-27(32)22-15-21(28)13-14-23(22)29(25(27)31)17-18-7-5-4-6-8-18/h4-15,32H,16-17H2,1-3H3.
What are the key properties of 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one?
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one has a molecular weight of 447.96 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one is sourced from PubChem (CID 15999842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).