methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate

C24H29NO3 — CID 53321897

IUPACmethyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc2c(c1)cc(-c1cc(C)cc(C)c1)n2CC(C)O
InChIInChI=1S/C24H29NO3/c1-15-9-16(2)11-18(10-15)22-13-19-12-20(24(4,5)23(27)28-6)7-8-21(19)25(22)14-17(3)26/h7-13,17,26H,14H2,1-6H3
InChIKeyMOZIKIPMNMVIHR-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.76
Rot. Bonds5

About methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate

methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate (PubChem CID 53321897) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate
PubChem CID53321897
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namemethyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc2c(c1)cc(-c1cc(C)cc(C)c1)n2CC(C)O
InChIInChI=1S/C24H29NO3/c1-15-9-16(2)11-18(10-15)22-13-19-12-20(24(4,5)23(27)28-6)7-8-21(19)25(22)14-17(3)26/h7-13,17,26H,14H2,1-6H3
InChIKeyMOZIKIPMNMVIHR-UHFFFAOYSA-N
XLogP4.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate (CID 53321897) is methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc2c(c1)cc(-c1cc(C)cc(C)c1)n2CC(C)O.
What is the InChIKey of methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate?
The InChIKey is MOZIKIPMNMVIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-15-9-16(2)11-18(10-15)22-13-19-12-20(24(4,5)23(27)28-6)7-8-21(19)25(22)14-17(3)26/h7-13,17,26H,14H2,1-6H3.
What are the key properties of methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate?
methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate has a molecular weight of 379.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dimethylphenyl)-1-(2-hydroxypropyl)indol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 53321897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).