3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one

C29H31NO3 — CID 163207336

IUPAC3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
SMILESCCCCCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C29H31NO3/c1-2-3-5-10-23-15-17-24(18-16-23)27(31)21-29(33)25-13-8-9-14-26(25)30(28(29)32)20-19-22-11-6-4-7-12-22/h4,6-9,11-18,33H,2-3,5,10,19-21H2,1H3
InChIKeyGVIFZEZWPCPEHX-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.47
Rot. Bonds10

About 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one

3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one (PubChem CID 163207336) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
PubChem CID163207336
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
SMILESCCCCCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C29H31NO3/c1-2-3-5-10-23-15-17-24(18-16-23)27(31)21-29(33)25-13-8-9-14-26(25)30(28(29)32)20-19-22-11-6-4-7-12-22/h4,6-9,11-18,33H,2-3,5,10,19-21H2,1H3
InChIKeyGVIFZEZWPCPEHX-UHFFFAOYSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 2908541
3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
CID 163207332
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2915280
3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2908247
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2910365
(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 1162536
(3R)-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 40875161
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060
(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106059

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one?
The IUPAC name of 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one (CID 163207336) is 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one is CCCCCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one?
The InChIKey is GVIFZEZWPCPEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-2-3-5-10-23-15-17-24(18-16-23)27(31)21-29(33)25-13-8-9-14-26(25)30(28(29)32)20-19-22-11-6-4-7-12-22/h4,6-9,11-18,33H,2-3,5,10,19-21H2,1H3.
What are the key properties of 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one?
3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one has a molecular weight of 441.57 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 163207336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).