[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate

C27H33NO4 — CID 154029952

IUPAC[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC(O)COc1ccc2cc(-c3ccccc3)n(C(C)C)c2c1
InChIInChI=1S/C27H33NO4/c1-19(2)27(30)31-15-9-8-12-23(29)18-32-24-14-13-22-16-25(21-10-6-5-7-11-21)28(20(3)4)26(22)17-24/h5-7,10-11,13-14,16-17,20,23,29H,1,8-9,12,15,18H2,2-4H3
InChIKeyVXQKLXVBYJBKSC-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.92
Rot. Bonds11

About [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate

[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate (PubChem CID 154029952) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate
PubChem CID154029952
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC(O)COc1ccc2cc(-c3ccccc3)n(C(C)C)c2c1
InChIInChI=1S/C27H33NO4/c1-19(2)27(30)31-15-9-8-12-23(29)18-32-24-14-13-22-16-25(21-10-6-5-7-11-21)28(20(3)4)26(22)17-24/h5-7,10-11,13-14,16-17,20,23,29H,1,8-9,12,15,18H2,2-4H3
InChIKeyVXQKLXVBYJBKSC-UHFFFAOYSA-N
XLogP5.92
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.92
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
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
[2-hydroxy-3-[4-(1-pentylindol-2-yl)phenoxy]propyl] 2-methylprop-2-enoate
CID 135308425
[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
CID 154601572
3-(2-oxo-3-phenyl-1-propan-2-ylquinolin-7-yl)oxypropyl prop-2-enoate
CID 134596988
[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
CID 146412134
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
CID 146391103
4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
CID 160827387
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate?
The IUPAC name of [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate (CID 154029952) is [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC(O)COc1ccc2cc(-c3ccccc3)n(C(C)C)c2c1.
What is the InChIKey of [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate?
The InChIKey is VXQKLXVBYJBKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-19(2)27(30)31-15-9-8-12-23(29)18-32-24-14-13-22-16-25(21-10-6-5-7-11-21)28(20(3)4)26(22)17-24/h5-7,10-11,13-14,16-17,20,23,29H,1,8-9,12,15,18H2,2-4H3.
What are the key properties of [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate?
[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate has a molecular weight of 435.56 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154029952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).