ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate

C25H37NO3 — CID 14674436

IUPACethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate
SMILESCCCCCC(O)/C=C/c1cc2ccccc2n1CCCCCCC(=O)OCC
InChIInChI=1S/C25H37NO3/c1-3-5-8-14-23(27)18-17-22-20-21-13-10-11-15-24(21)26(22)19-12-7-6-9-16-25(28)29-4-2/h10-11,13,15,17-18,20,23,27H,3-9,12,14,16,19H2,1-2H3/b18-17+
InChIKeyWVJKHWLQBKEHIY-ISLYRVAYSA-N
MW399.58 g/mol
LogP6.11
Rot. Bonds14

About ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate

ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate (PubChem CID 14674436) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate
PubChem CID14674436
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Nameethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate
SMILESCCCCCC(O)/C=C/c1cc2ccccc2n1CCCCCCC(=O)OCC
InChIInChI=1S/C25H37NO3/c1-3-5-8-14-23(27)18-17-22-20-21-13-10-11-15-24(21)26(22)19-12-7-6-9-16-25(28)29-4-2/h10-11,13,15,17-18,20,23,27H,3-9,12,14,16,19H2,1-2H3/b18-17+
InChIKeyWVJKHWLQBKEHIY-ISLYRVAYSA-N
XLogP6.11
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[3-(4-methoxyphenyl)-2-oxoquinolin-1-yl]butanoate
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(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl 2-[(E)-2-(4-methylphenyl)ethenyl]indole-1-carboxylate
CID 71533944
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl hexanoate;gallane
CID 174708288

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate?
The IUPAC name of ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate (CID 14674436) is ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate is CCCCCC(O)/C=C/c1cc2ccccc2n1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate?
The InChIKey is WVJKHWLQBKEHIY-ISLYRVAYSA-N. The full InChI is InChI=1S/C25H37NO3/c1-3-5-8-14-23(27)18-17-22-20-21-13-10-11-15-24(21)26(22)19-12-7-6-9-16-25(28)29-4-2/h10-11,13,15,17-18,20,23,27H,3-9,12,14,16,19H2,1-2H3/b18-17+.
What are the key properties of ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate?
ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate has a molecular weight of 399.58 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]indol-1-yl]heptanoate is sourced from PubChem (CID 14674436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).