methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate

C26H29NO3 — CID 22558753

IUPACmethyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC2CC3CCC2C3)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C26H29NO3/c1-29-26(28)9-4-17-3-8-25(30-16-22-13-18-2-5-19(22)12-18)23(14-17)20-6-7-24-21(15-20)10-11-27-24/h3,6-8,10-11,14-15,18-19,22,27H,2,4-5,9,12-13,16H2,1H3
InChIKeyMXJAHHJODLCRBA-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.76
Rot. Bonds7

About methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate

methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate (PubChem CID 22558753) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate
PubChem CID22558753
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Namemethyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC2CC3CCC2C3)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C26H29NO3/c1-29-26(28)9-4-17-3-8-25(30-16-22-13-18-2-5-19(22)12-18)23(14-17)20-6-7-24-21(15-20)10-11-27-24/h3,6-8,10-11,14-15,18-19,22,27H,2,4-5,9,12-13,16H2,1H3
InChIKeyMXJAHHJODLCRBA-UHFFFAOYSA-N
XLogP5.76
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate (CID 22558753) is methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate is COC(=O)CCc1ccc(OCC2CC3CCC2C3)c(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate?
The InChIKey is MXJAHHJODLCRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-29-26(28)9-4-17-3-8-25(30-16-22-13-18-2-5-19(22)12-18)23(14-17)20-6-7-24-21(15-20)10-11-27-24/h3,6-8,10-11,14-15,18-19,22,27H,2,4-5,9,12-13,16H2,1H3.
What are the key properties of methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate?
methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate has a molecular weight of 403.52 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate is sourced from PubChem (CID 22558753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).