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

C27H27NO3 — CID 175205314

IUPAC1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C27H27NO3/c1-2-3-9-20-14-16-22(17-15-20)25(29)18-27(31)23-12-7-8-13-24(23)28(26(27)30)19-21-10-5-4-6-11-21/h4-8,10-17,31H,2-3,9,18-19H2,1H3
InChIKeyHIWXXUSYYOBMFE-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.04
Rot. Bonds8

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

1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 175205314) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID175205314
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C27H27NO3/c1-2-3-9-20-14-16-22(17-15-20)25(29)18-27(31)23-12-7-8-13-24(23)28(26(27)30)19-21-10-5-4-6-11-21/h4-8,10-17,31H,2-3,9,18-19H2,1H3
InChIKeyHIWXXUSYYOBMFE-UHFFFAOYSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
CID 163207332
3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 163207336
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
(3R)-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 40875161
(3R)-1-[(3-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244675
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 175205314) is 1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is CCCCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is HIWXXUSYYOBMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-2-3-9-20-14-16-22(17-15-20)25(29)18-27(31)23-12-7-8-13-24(23)28(26(27)30)19-21-10-5-4-6-11-21/h4-8,10-17,31H,2-3,9,18-19H2,1H3.
What are the key properties of 1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 413.52 g/mol, XLogP of 5.04, 8 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-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 175205314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).