(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one

C22H25NO3 — CID 9350127

IUPAC(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one
SMILESCCc1ccc2c(c1)[C@](O)(CC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C22H25NO3/c1-5-14-6-11-18-17(12-14)22(26,20(25)23-18)13-19(24)15-7-9-16(10-8-15)21(2,3)4/h6-12,26H,5,13H2,1-4H3,(H,23,25)/t22-/m1/s1
InChIKeyKUMHVUGKURYIPS-JOCHJYFZSA-N
MW351.45 g/mol
LogP3.96
Rot. Bonds4

About (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one (PubChem CID 9350127) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one
PubChem CID9350127
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one
SMILESCCc1ccc2c(c1)[C@](O)(CC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C22H25NO3/c1-5-14-6-11-18-17(12-14)22(26,20(25)23-18)13-19(24)15-7-9-16(10-8-15)21(2,3)4/h6-12,26H,5,13H2,1-4H3,(H,23,25)/t22-/m1/s1
InChIKeyKUMHVUGKURYIPS-JOCHJYFZSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one (CID 9350127) is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one is CCc1ccc2c(c1)[C@](O)(CC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2.
What is the InChIKey of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one?
The InChIKey is KUMHVUGKURYIPS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25NO3/c1-5-14-6-11-18-17(12-14)22(26,20(25)23-18)13-19(24)15-7-9-16(10-8-15)21(2,3)4/h6-12,26H,5,13H2,1-4H3,(H,23,25)/t22-/m1/s1.
What are the key properties of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one?
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one has a molecular weight of 351.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 9350127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).