[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate

C32H48N2O2 — CID 156821041

IUPAC[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2[nH]cc(C[C@H]3CCCN3C)c12
InChIInChI=1S/C32H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-31(35)36-30-22-18-21-29-32(30)27(26-33-29)25-28-20-19-24-34(28)2/h7-8,10-11,18,21-22,26,28,33H,3-6,9,12-17,19-20,23-25H2,1-2H3/b8-7-,11-10-/t28-/m1/s1
InChIKeyOONNUYHWSJZVPT-JCYLZPHTSA-N
MW492.75 g/mol
LogP8.52
Rot. Bonds17

About [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate

[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 156821041) has the molecular formula C32H48N2O2 and a molecular weight of 492.75 g/mol. Its IUPAC name is [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID156821041
Molecular FormulaC32H48N2O2
Molecular Weight492.75 g/mol
Exact Mass492.37
IUPAC Name[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2[nH]cc(C[C@H]3CCCN3C)c12
InChIInChI=1S/C32H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-31(35)36-30-22-18-21-29-32(30)27(26-33-29)25-28-20-19-24-34(28)2/h7-8,10-11,18,21-22,26,28,33H,3-6,9,12-17,19-20,23-25H2,1-2H3/b8-7-,11-10-/t28-/m1/s1
InChIKeyOONNUYHWSJZVPT-JCYLZPHTSA-N
XLogP8.52
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 156821041) is [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2[nH]cc(C[C@H]3CCCN3C)c12.
What is the InChIKey of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is OONNUYHWSJZVPT-JCYLZPHTSA-N. The full InChI is InChI=1S/C32H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-31(35)36-30-22-18-21-29-32(30)27(26-33-29)25-28-20-19-24-34(28)2/h7-8,10-11,18,21-22,26,28,33H,3-6,9,12-17,19-20,23-25H2,1-2H3/b8-7-,11-10-/t28-/m1/s1.
What are the key properties of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 492.75 g/mol, XLogP of 8.52, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 156821041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).