[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate

C24H27NO5 — CID 154601572

IUPAC[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(O)C(O)COc1ccc2cc(-c3ccccc3)n(C)c2c1
InChIInChI=1S/C24H27NO5/c1-3-24(28)29-13-7-10-22(26)23(27)16-30-19-12-11-18-14-20(25(2)21(18)15-19)17-8-5-4-6-9-17/h3-6,8-9,11-12,14-15,22-23,26-27H,1,7,10,13,16H2,2H3
InChIKeyJKDYZNQTMNSPGW-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.46
Rot. Bonds10

About [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate

[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate (PubChem CID 154601572) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
PubChem CID154601572
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(O)C(O)COc1ccc2cc(-c3ccccc3)n(C)c2c1
InChIInChI=1S/C24H27NO5/c1-3-24(28)29-13-7-10-22(26)23(27)16-30-19-12-11-18-14-20(25(2)21(18)15-19)17-8-5-4-6-9-17/h3-6,8-9,11-12,14-15,22-23,26-27H,1,7,10,13,16H2,2H3
InChIKeyJKDYZNQTMNSPGW-UHFFFAOYSA-N
XLogP3.46
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
CID 146391181
[4-(1-methylindol-2-yl)phenoxy]methyl prop-2-enoate
CID 153303390
3-(2-oxo-3-phenyl-1-propan-2-ylquinolin-7-yl)oxypropyl prop-2-enoate
CID 134596988
[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate
CID 146391315
[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate
CID 154029952
[4,5-dihydroxy-8-[1-methyl-2-[4-methyl-2-(trifluoromethoxy)phenyl]indol-6-yl]sulfanyloctyl] prop-2-enoate
CID 155005074
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate
CID 155265535
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate?
The IUPAC name of [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate (CID 154601572) is [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate.
What is the SMILES notation for [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate?
The canonical SMILES for [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate is C=CC(=O)OCCCC(O)C(O)COc1ccc2cc(-c3ccccc3)n(C)c2c1.
What is the InChIKey of [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate?
The InChIKey is JKDYZNQTMNSPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-24(28)29-13-7-10-22(26)23(27)16-30-19-12-11-18-14-20(25(2)21(18)15-19)17-8-5-4-6-9-17/h3-6,8-9,11-12,14-15,22-23,26-27H,1,7,10,13,16H2,2H3.
What are the key properties of [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate?
[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate has a molecular weight of 409.48 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate is sourced from PubChem (CID 154601572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).