[2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate

C26H31NO4 — CID 135308425

IUPAC[2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(-c2cc3ccccc3n2CCCCC)cc1
InChIInChI=1S/C26H31NO4/c1-4-5-8-15-27-24-10-7-6-9-21(24)16-25(27)20-11-13-23(14-12-20)30-17-22(28)18-31-26(29)19(2)3/h6-7,9-14,16,22,28H,2,4-5,8,15,17-18H2,1,3H3
InChIKeyNJVADOQCWMRZKI-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.36
Rot. Bonds11

About [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate (PubChem CID 135308425) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
PubChem CID135308425
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(-c2cc3ccccc3n2CCCCC)cc1
InChIInChI=1S/C26H31NO4/c1-4-5-8-15-27-24-10-7-6-9-21(24)16-25(27)20-11-13-23(14-12-20)30-17-22(28)18-31-26(29)19(2)3/h6-7,9-14,16,22,28H,2,4-5,8,15,17-18H2,1,3H3
InChIKeyNJVADOQCWMRZKI-UHFFFAOYSA-N
XLogP5.36
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[3-(1-methylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
CID 135308431
1-methoxy-3-[3-methyl-4-(1-pentylindol-2-yl)phenoxy]propan-2-ol
CID 155238613
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
1-pentyl-2-phenylindole
CID 54214068
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
[2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate
CID 161027694
[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate
CID 154029952
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472
(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
CID 149436973
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate (CID 135308425) is [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(-c2cc3ccccc3n2CCCCC)cc1.
What is the InChIKey of [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is NJVADOQCWMRZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-5-8-15-27-24-10-7-6-9-21(24)16-25(27)20-11-13-23(14-12-20)30-17-22(28)18-31-26(29)19(2)3/h6-7,9-14,16,22,28H,2,4-5,8,15,17-18H2,1,3H3.
What are the key properties of [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 421.54 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135308425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).