5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate

C34H47NO7 — CID 11577843

IUPAC5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(OCC(O)Cn2cc(C(=O)OC)c3cc(C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C34H47NO7/c1-6-7-8-9-10-11-12-13-20-40-27-15-17-28(18-16-27)41-24-26(36)22-35-23-30(33(38)39-5)29-21-25(14-19-31(29)35)32(37)42-34(2,3)4/h14-19,21,23,26,36H,6-13,20,22,24H2,1-5H3
InChIKeyTYPAIEDEBNOVGY-UHFFFAOYSA-N
MW581.75 g/mol
LogP7.34
Rot. Bonds17

About 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate (PubChem CID 11577843) has the molecular formula C34H47NO7 and a molecular weight of 581.75 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate
PubChem CID11577843
Molecular FormulaC34H47NO7
Molecular Weight581.75 g/mol
Exact Mass581.34
IUPAC Name5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(OCC(O)Cn2cc(C(=O)OC)c3cc(C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C34H47NO7/c1-6-7-8-9-10-11-12-13-20-40-27-15-17-28(18-16-27)41-24-26(36)22-35-23-30(33(38)39-5)29-21-25(14-19-31(29)35)32(37)42-34(2,3)4/h14-19,21,23,26,36H,6-13,20,22,24H2,1-5H3
InChIKeyTYPAIEDEBNOVGY-UHFFFAOYSA-N
XLogP7.34
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate
CID 11663639
tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
CID 70966463
1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid
CID 46868635
tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate
CID 12992896
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
4-hexoxy-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]benzamide
CID 13388918

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate (CID 11577843) is 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate is CCCCCCCCCCOc1ccc(OCC(O)Cn2cc(C(=O)OC)c3cc(C(=O)OC(C)(C)C)ccc32)cc1.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate?
The InChIKey is TYPAIEDEBNOVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO7/c1-6-7-8-9-10-11-12-13-20-40-27-15-17-28(18-16-27)41-24-26(36)22-35-23-30(33(38)39-5)29-21-25(14-19-31(29)35)32(37)42-34(2,3)4/h14-19,21,23,26,36H,6-13,20,22,24H2,1-5H3.
What are the key properties of 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate has a molecular weight of 581.75 g/mol, XLogP of 7.34, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate is sourced from PubChem (CID 11577843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).