methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate

C26H31NO3 — CID 174337924

IUPACmethyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate
SMILESCCc1c(CC(=O)OC)c2cc(OC3CCCC3)ccc2n1CCc1ccccc1
InChIInChI=1S/C26H31NO3/c1-3-24-23(18-26(28)29-2)22-17-21(30-20-11-7-8-12-20)13-14-25(22)27(24)16-15-19-9-5-4-6-10-19/h4-6,9-10,13-14,17,20H,3,7-8,11-12,15-16,18H2,1-2H3
InChIKeyMUSSUXCTBWYKSM-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.48
Rot. Bonds8

About methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate

methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate (PubChem CID 174337924) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate
PubChem CID174337924
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namemethyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate
SMILESCCc1c(CC(=O)OC)c2cc(OC3CCCC3)ccc2n1CCc1ccccc1
InChIInChI=1S/C26H31NO3/c1-3-24-23(18-26(28)29-2)22-17-21(30-20-11-7-8-12-20)13-14-25(22)27(24)16-15-19-9-5-4-6-10-19/h4-6,9-10,13-14,17,20H,3,7-8,11-12,15-16,18H2,1-2H3
InChIKeyMUSSUXCTBWYKSM-UHFFFAOYSA-N
XLogP5.48
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyl-5-cyclopentyloxy-2-ethylindol-3-yl)acetohydrazide
CID 15837958
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylethyl)indole-1-carboxylate
CID 118386708
ethyl 5-cyclopentyloxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99991134
methyl 2-[1-benzyl-5-methoxy-2-(2-methoxyphenyl)indol-3-yl]acetate
CID 67650230
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
CID 21191871
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
CID 10623151
3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid
CID 20667723
2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
CID 10623063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate (CID 174337924) is methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate is CCc1c(CC(=O)OC)c2cc(OC3CCCC3)ccc2n1CCc1ccccc1.
What is the InChIKey of methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate?
The InChIKey is MUSSUXCTBWYKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-3-24-23(18-26(28)29-2)22-17-21(30-20-11-7-8-12-20)13-14-25(22)27(24)16-15-19-9-5-4-6-10-19/h4-6,9-10,13-14,17,20H,3,7-8,11-12,15-16,18H2,1-2H3.
What are the key properties of methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate?
methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate has a molecular weight of 405.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-cyclopentyloxy-2-ethyl-1-(2-phenylethyl)indol-3-yl]acetate is sourced from PubChem (CID 174337924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).