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

C26H31NO4 — CID 163965102

IUPACmethyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3ccc(OC4CCCC4)c(C)c3)cc2c1C
InChIInChI=1S/C26H31NO4/c1-17-14-19(8-12-25(17)31-20-6-4-5-7-20)16-30-21-9-10-24-22(15-21)18(2)23(27-24)11-13-26(28)29-3/h8-10,12,14-15,20,27H,4-7,11,13,16H2,1-3H3
InChIKeyWIBCMPSTWQMHIP-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.79
Rot. Bonds8

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

methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate (PubChem CID 163965102) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate
PubChem CID163965102
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namemethyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate
SMILESCOC(=O)CCc1[nH]c2ccc(OCc3ccc(OC4CCCC4)c(C)c3)cc2c1C
InChIInChI=1S/C26H31NO4/c1-17-14-19(8-12-25(17)31-20-6-4-5-7-20)16-30-21-9-10-24-22(15-21)18(2)23(27-24)11-13-26(28)29-3/h8-10,12,14-15,20,27H,4-7,11,13,16H2,1-3H3
InChIKeyWIBCMPSTWQMHIP-UHFFFAOYSA-N
XLogP5.79
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.79
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate (CID 163965102) is methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate is COC(=O)CCc1[nH]c2ccc(OCc3ccc(OC4CCCC4)c(C)c3)cc2c1C.
What is the InChIKey of methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate?
The InChIKey is WIBCMPSTWQMHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-17-14-19(8-12-25(17)31-20-6-4-5-7-20)16-30-21-9-10-24-22(15-21)18(2)23(27-24)11-13-26(28)29-3/h8-10,12,14-15,20,27H,4-7,11,13,16H2,1-3H3.
What are the key properties of methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate?
methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate has a molecular weight of 421.54 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate is sourced from PubChem (CID 163965102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).