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

C49H56N2O8 — CID 163532677

IUPACmethyl 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
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOC4)c(C)c3)cc2c1C.Cc1cc(COc2ccc3[nH]c(CCC(=O)O)c(C)c3c2)ccc1C1CCOC1
InChIInChI=1S/C25H29NO4.C24H27NO4/c1-16-12-18(4-6-21(16)19-10-11-29-15-19)14-30-20-5-7-24-22(13-20)17(2)23(26-24)8-9-25(27)28-3;1-15-11-17(3-5-20(15)18-9-10-28-14-18)13-29-19-4-6-23-21(12-19)16(2)22(25-23)7-8-24(26)27/h4-7,12-13,19,26H,8-11,14-15H2,1-3H3;3-6,11-12,18,25H,7-10,13-14H2,1-2H3,(H,26,27)
InChIKeyDUIGDUMICFIUCF-UHFFFAOYSA-N
MW800.99 g/mol
LogP9.86
Rot. Bonds14

About 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

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 (PubChem CID 163532677) has the molecular formula C49H56N2O8 and a molecular weight of 800.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163532677
Molecular FormulaC49H56N2O8
Molecular Weight800.99 g/mol
Exact Mass800.40
IUPAC Namemethyl 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
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOC4)c(C)c3)cc2c1C.Cc1cc(COc2ccc3[nH]c(CCC(=O)O)c(C)c3c2)ccc1C1CCOC1
InChIInChI=1S/C25H29NO4.C24H27NO4/c1-16-12-18(4-6-21(16)19-10-11-29-15-19)14-30-20-5-7-24-22(13-20)17(2)23(26-24)8-9-25(27)28-3;1-15-11-17(3-5-20(15)18-9-10-28-14-18)13-29-19-4-6-23-21(12-19)16(2)22(25-23)7-8-24(26)27/h4-7,12-13,19,26H,8-11,14-15H2,1-3H3;3-6,11-12,18,25H,7-10,13-14H2,1-2H3,(H,26,27)
InChIKeyDUIGDUMICFIUCF-UHFFFAOYSA-N
XLogP9.86
TPSA132.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.99
LogP ≤ 59.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCc1[nH]c2ccc(OCc3ccc(C4CCOC4)c(C)c3)cc2c1C.Cc1cc(COc2ccc3[nH]c(CCC(=O)O)c(C)c3c2)ccc1C1CCOC1.
What is the InChIKey of 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?
The InChIKey is DUIGDUMICFIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4.C24H27NO4/c1-16-12-18(4-6-21(16)19-10-11-29-15-19)14-30-20-5-7-24-22(13-20)17(2)23(26-24)8-9-25(27)28-3;1-15-11-17(3-5-20(15)18-9-10-28-14-18)13-29-19-4-6-23-21(12-19)16(2)22(25-23)7-8-24(26)27/h4-7,12-13,19,26H,8-11,14-15H2,1-3H3;3-6,11-12,18,25H,7-10,13-14H2,1-2H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 800.99 g/mol, XLogP of 9.86, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163532677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).