tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate

C23H27NO4 — CID 70966463

IUPACtert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
SMILESCc1ccc(OCC(O)Cn2cc(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C23H27NO4/c1-16-9-11-18(12-10-16)27-15-17(25)13-24-14-20(22(26)28-23(2,3)4)19-7-5-6-8-21(19)24/h5-12,14,17,25H,13,15H2,1-4H3
InChIKeyLGVKMYUPOCYJEP-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate

tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate (PubChem CID 70966463) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
PubChem CID70966463
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nametert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
SMILESCc1ccc(OCC(O)Cn2cc(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C23H27NO4/c1-16-9-11-18(12-10-16)27-15-17(25)13-24-14-20(22(26)28-23(2,3)4)19-7-5-6-8-21(19)24/h5-12,14,17,25H,13,15H2,1-4H3
InChIKeyLGVKMYUPOCYJEP-UHFFFAOYSA-N
XLogP4.34
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
CID 70966461
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate
CID 11577843
1-(1-ethylindol-3-yl)-2-(4-methylphenoxy)ethanone
CID 21380759
cyclopropyl-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methanone
CID 5043390
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 892705
(2R)-1-(4-chlorophenoxy)-3-[3-(hydroxymethyl)indol-1-yl]propan-2-ol
CID 40501058
1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid
CID 46868635
1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde
CID 40542280
(4-methylphenyl)-[1-(2-methylpropyl)indol-3-yl]methanone
CID 102235826
tert-butyl 1-methylsulfonylindole-3-carboxylate
CID 154666827
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate?
The IUPAC name of tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate (CID 70966463) is tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate is Cc1ccc(OCC(O)Cn2cc(C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate?
The InChIKey is LGVKMYUPOCYJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-9-11-18(12-10-16)27-15-17(25)13-24-14-20(22(26)28-23(2,3)4)19-7-5-6-8-21(19)24/h5-12,14,17,25H,13,15H2,1-4H3.
What are the key properties of tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate?
tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate is sourced from PubChem (CID 70966463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).