(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C24H29NO3 — CID 2056627

IUPAC(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C24H29NO3/c1-5-6-15-25-20-10-8-7-9-19(20)24(28,22(25)27)16-21(26)17-11-13-18(14-12-17)23(2,3)4/h7-14,28H,5-6,15-16H2,1-4H3/t24-/m0/s1
InChIKeyARALTDJIGJRMAW-DEOSSOPVSA-N
MW379.50 g/mol
LogP4.59
Rot. Bonds6

About (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 2056627) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID2056627
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C24H29NO3/c1-5-6-15-25-20-10-8-7-9-19(20)24(28,22(25)27)16-21(26)17-11-13-18(14-12-17)23(2,3)4/h7-14,28H,5-6,15-16H2,1-4H3/t24-/m0/s1
InChIKeyARALTDJIGJRMAW-DEOSSOPVSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106059
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216204
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 163207336
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 1216234
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 5212720
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088476
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 2056627) is (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is ARALTDJIGJRMAW-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29NO3/c1-5-6-15-25-20-10-8-7-9-19(20)24(28,22(25)27)16-21(26)17-11-13-18(14-12-17)23(2,3)4/h7-14,28H,5-6,15-16H2,1-4H3/t24-/m0/s1.
What are the key properties of (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 379.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 2056627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).