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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).