[(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate

C31H48N2O3 — CID 166138525

IUPAC[(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCOC(=O)n1cc(CCN(C)C)c2cc(OC)ccc21
InChIInChI=1S/C31H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36-31(34)33-26-27(22-23-32(2)3)29-25-28(35-4)20-21-30(29)33/h9-10,12-13,20-21,25-26H,5-8,11,14-19,22-24H2,1-4H3/b10-9-,13-12-
InChIKeySNNFNLMXTXNQKH-UTJQPWESSA-N
MW496.74 g/mol
LogP8.16
Rot. Bonds18

About [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate

[(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate (PubChem CID 166138525) has the molecular formula C31H48N2O3 and a molecular weight of 496.74 g/mol. Its IUPAC name is [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Name[(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
PubChem CID166138525
Molecular FormulaC31H48N2O3
Molecular Weight496.74 g/mol
Exact Mass496.37
IUPAC Name[(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCOC(=O)n1cc(CCN(C)C)c2cc(OC)ccc21
InChIInChI=1S/C31H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36-31(34)33-26-27(22-23-32(2)3)29-25-28(35-4)20-21-30(29)33/h9-10,12-13,20-21,25-26H,5-8,11,14-19,22-24H2,1-4H3/b10-9-,13-12-
InChIKeySNNFNLMXTXNQKH-UTJQPWESSA-N
XLogP8.16
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
CID 166138368
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
CID 166138565
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
2-amino-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-3-methylbutan-1-one
CID 166467388
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931011
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
[(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 172515445
2-amino-N-[2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl]-N-methylacetamide;toluene
CID 166467472
1-O-octadeca-9,12-dienyl 3-O-octadecyl 2-[3-(dimethylamino)propyl]propanedioate
CID 91201587
bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate
CID 76830266
1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
CID 134388273

Frequently Asked Questions

What is the IUPAC name of [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate?
The IUPAC name of [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate (CID 166138525) is [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate.
What is the SMILES notation for [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate?
The canonical SMILES for [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCOC(=O)n1cc(CCN(C)C)c2cc(OC)ccc21.
What is the InChIKey of [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate?
The InChIKey is SNNFNLMXTXNQKH-UTJQPWESSA-N. The full InChI is InChI=1S/C31H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36-31(34)33-26-27(22-23-32(2)3)29-25-28(35-4)20-21-30(29)33/h9-10,12-13,20-21,25-26H,5-8,11,14-19,22-24H2,1-4H3/b10-9-,13-12-.
What are the key properties of [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate?
[(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate has a molecular weight of 496.74 g/mol, XLogP of 8.16, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 166138525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).