benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate

C26H23NO4 — CID 67834551

IUPACbenzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate
SMILESO=C(CCCc1c(C(=O)c2ccc(O)cc2)[nH]c2ccccc12)OCc1ccccc1
InChIInChI=1S/C26H23NO4/c28-20-15-13-19(14-16-20)26(30)25-22(21-9-4-5-11-23(21)27-25)10-6-12-24(29)31-17-18-7-2-1-3-8-18/h1-5,7-9,11,13-16,27-28H,6,10,12,17H2
InChIKeyKECNPZFURHUBGL-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.17
Rot. Bonds8

About benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate

benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate (PubChem CID 67834551) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate
PubChem CID67834551
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Namebenzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate
SMILESO=C(CCCc1c(C(=O)c2ccc(O)cc2)[nH]c2ccccc12)OCc1ccccc1
InChIInChI=1S/C26H23NO4/c28-20-15-13-19(14-16-20)26(30)25-22(21-9-4-5-11-23(21)27-25)10-6-12-24(29)31-17-18-7-2-1-3-8-18/h1-5,7-9,11,13-16,27-28H,6,10,12,17H2
InChIKeyKECNPZFURHUBGL-UHFFFAOYSA-N
XLogP5.17
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-phenylbutanoate
CID 11961623
benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate
CID 67787148
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136
3-[4-(2-carbamoyl-1H-indol-3-yl)butyl]-1H-indole-2-carboxamide
CID 175237247
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(2-oxo-2-phenylmethoxyethyl) 2-(2-methyl-1H-indol-3-yl)acetate
CID 134405594
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 6-aminohexanoate;hydrochloride
CID 67401791

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate?
The IUPAC name of benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate (CID 67834551) is benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate is O=C(CCCc1c(C(=O)c2ccc(O)cc2)[nH]c2ccccc12)OCc1ccccc1.
What is the InChIKey of benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate?
The InChIKey is KECNPZFURHUBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c28-20-15-13-19(14-16-20)26(30)25-22(21-9-4-5-11-23(21)27-25)10-6-12-24(29)31-17-18-7-2-1-3-8-18/h1-5,7-9,11,13-16,27-28H,6,10,12,17H2.
What are the key properties of benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate?
benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate has a molecular weight of 413.47 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(4-hydroxybenzoyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 67834551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).