ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate

C25H29NO3 — CID 24724895

IUPACethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)c1cccc(Cn2ccc3ccccc32)c1
InChIInChI=1S/C25H29NO3/c1-2-29-25(28)15-6-4-3-5-14-24(27)22-12-9-10-20(18-22)19-26-17-16-21-11-7-8-13-23(21)26/h7-13,16-18H,2-6,14-15,19H2,1H3
InChIKeyVLFXIXRCFFHZOI-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.78
Rot. Bonds11

About ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate

ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate (PubChem CID 24724895) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate
PubChem CID24724895
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Nameethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)c1cccc(Cn2ccc3ccccc32)c1
InChIInChI=1S/C25H29NO3/c1-2-29-25(28)15-6-4-3-5-14-24(27)22-12-9-10-20(18-22)19-26-17-16-21-11-7-8-13-23(21)26/h7-13,16-18H,2-6,14-15,19H2,1H3
InChIKeyVLFXIXRCFFHZOI-UHFFFAOYSA-N
XLogP5.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
CID 24724890
3-[[6-[1-[(3-ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
ethyl 5-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-5-oxopentanoate
CID 24724949
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
ethyl 6-(7-formylindol-1-yl)hexanoate
CID 102910186
N-[2-(dimethylamino)ethyl]-3-(indol-1-ylmethyl)benzamide
CID 23513989
3-[(4-methylindol-1-yl)methyl]benzamide
CID 116620217
ethyl 6-(7-chloroindol-1-yl)hexanoate
CID 103474240
ethyl 3-[3-indol-1-ylpropanoyl(methyl)amino]propanoate
CID 84557932
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111341048

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate?
The IUPAC name of ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate (CID 24724895) is ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate.
What is the SMILES notation for ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate?
The canonical SMILES for ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate is CCOC(=O)CCCCCCC(=O)c1cccc(Cn2ccc3ccccc32)c1.
What is the InChIKey of ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate?
The InChIKey is VLFXIXRCFFHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-2-29-25(28)15-6-4-3-5-14-24(27)22-12-9-10-20(18-22)19-26-17-16-21-11-7-8-13-23(21)26/h7-13,16-18H,2-6,14-15,19H2,1H3.
What are the key properties of ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate?
ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate has a molecular weight of 391.51 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate is sourced from PubChem (CID 24724895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).