(3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one

C24H29NO3 — CID 7334093

IUPAC(3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@@](O)(CC(=O)c2cc(C(C)C)ccc2C)c2ccccc21
InChIInChI=1S/C24H29NO3/c1-5-6-13-25-21-10-8-7-9-20(21)24(28,23(25)27)15-22(26)19-14-18(16(2)3)12-11-17(19)4/h7-12,14,16,28H,5-6,13,15H2,1-4H3/t24-/m1/s1
InChIKeyASTULDOQMNNDSI-XMMPIXPASA-N
MW379.50 g/mol
LogP4.73
Rot. Bonds7

About (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one

(3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one (PubChem CID 7334093) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
PubChem CID7334093
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)[C@@](O)(CC(=O)c2cc(C(C)C)ccc2C)c2ccccc21
InChIInChI=1S/C24H29NO3/c1-5-6-13-25-21-10-8-7-9-20(21)24(28,23(25)27)15-22(26)19-14-18(16(2)3)12-11-17(19)4/h7-12,14,16,28H,5-6,13,15H2,1-4H3/t24-/m1/s1
InChIKeyASTULDOQMNNDSI-XMMPIXPASA-N
XLogP4.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one with MolForge

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Related Compounds

(3R)-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 957730
3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 17077532
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3152125
3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5221445
(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 1216244
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 3741581
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 7281227
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131925
(3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 41145224

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one (CID 7334093) is (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one is CCCCN1C(=O)[C@@](O)(CC(=O)c2cc(C(C)C)ccc2C)c2ccccc21.
What is the InChIKey of (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is ASTULDOQMNNDSI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29NO3/c1-5-6-13-25-21-10-8-7-9-20(21)24(28,23(25)27)15-22(26)19-14-18(16(2)3)12-11-17(19)4/h7-12,14,16,28H,5-6,13,15H2,1-4H3/t24-/m1/s1.
What are the key properties of (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one?
(3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one has a molecular weight of 379.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 7334093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).