methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate

C26H31NO4 — CID 163740782

IUPACmethyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOCC4)c(C)c3)cc2c1C
InChIInChI=1S/C26H31NO4/c1-17-14-19(4-6-22(17)20-10-12-30-13-11-20)16-31-21-5-7-25-23(15-21)18(2)24(27-25)8-9-26(28)29-3/h4-7,14-15,20,27H,8-13,16H2,1-3H3
InChIKeyGLKFUDORELXFAO-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.36
Rot. Bonds7

About methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate

methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate (PubChem CID 163740782) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
PubChem CID163740782
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namemethyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOCC4)c(C)c3)cc2c1C
InChIInChI=1S/C26H31NO4/c1-17-14-19(4-6-22(17)20-10-12-30-13-11-20)16-31-21-5-7-25-23(15-21)18(2)24(27-25)8-9-26(28)29-3/h4-7,14-15,20,27H,8-13,16H2,1-3H3
InChIKeyGLKFUDORELXFAO-UHFFFAOYSA-N
XLogP5.36
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-methyl-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate;3-[3-methyl-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 163532677
methyl 3-[3-chloro-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 163795173
methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 163965102
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
CID 146663402
4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
CID 170051485
methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 146661163
methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146663432
ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146661135
iodo 3-(5-hydroxy-3-methyl-1H-indol-2-yl)propanoate
CID 170050875
methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
CID 116996350
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The IUPAC name of methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate (CID 163740782) is methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate is COC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOCC4)c(C)c3)cc2c1C.
What is the InChIKey of methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The InChIKey is GLKFUDORELXFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-17-14-19(4-6-22(17)20-10-12-30-13-11-20)16-31-21-5-7-25-23(15-21)18(2)24(27-25)8-9-26(28)29-3/h4-7,14-15,20,27H,8-13,16H2,1-3H3.
What are the key properties of methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate has a molecular weight of 421.54 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate is sourced from PubChem (CID 163740782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).