(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one

C24H24N2O3 — CID 7106059

IUPAC(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21
InChIInChI=1S/C24H24N2O3/c1-2-3-16-26-21-9-5-4-8-20(21)24(29,23(26)28)17-22(27)18-10-12-19(13-11-18)25-14-6-7-15-25/h4-15,29H,2-3,16-17H2,1H3/t24-/m0/s1
InChIKeyUJLKMMVEFCGRNI-DEOSSOPVSA-N
MW388.47 g/mol
LogP4.08
Rot. Bonds7

About (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one

(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one (PubChem CID 7106059) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
PubChem CID7106059
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21
InChIInChI=1S/C24H24N2O3/c1-2-3-16-26-21-9-5-4-8-20(21)24(29,23(26)28)17-22(27)18-10-12-19(13-11-18)25-14-6-7-15-25/h4-15,29H,2-3,16-17H2,1H3/t24-/m0/s1
InChIKeyUJLKMMVEFCGRNI-DEOSSOPVSA-N
XLogP4.08
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
3-hydroxy-1-methyl-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3527492
3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 163207336
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3842719
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
(3R)-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 40875161
3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 2908541
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one (CID 7106059) is (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21.
What is the InChIKey of (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
The InChIKey is UJLKMMVEFCGRNI-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-2-3-16-26-21-9-5-4-8-20(21)24(29,23(26)28)17-22(27)18-10-12-19(13-11-18)25-14-6-7-15-25/h4-15,29H,2-3,16-17H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one?
(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one has a molecular weight of 388.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 7106059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).