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

C31H46N2O2 — CID 163716523

IUPAC[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2[nH]cc(C[C@H]3CCCN3C)c12
InChIInChI=1S/C31H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-30(34)35-29-21-17-20-28-31(29)26(25-32-28)24-27-19-18-23-33(27)2/h6-7,9-10,17,20-21,25,27,32H,3-5,8,11-16,18-19,22-24H2,1-2H3/b7-6-,10-9-/t27-/m1/s1
InChIKeyKNVUQBOOJFHZIJ-IQZSKYRKSA-N
MW478.72 g/mol
LogP8.13
Rot. Bonds16

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

[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 163716523) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate
PubChem CID163716523
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2[nH]cc(C[C@H]3CCCN3C)c12
InChIInChI=1S/C31H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-30(34)35-29-21-17-20-28-31(29)26(25-32-28)24-27-19-18-23-33(27)2/h6-7,9-10,17,20-21,25,27,32H,3-5,8,11-16,18-19,22-24H2,1-2H3/b7-6-,10-9-/t27-/m1/s1
InChIKeyKNVUQBOOJFHZIJ-IQZSKYRKSA-N
XLogP8.13
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.13
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)-heptadeca-9,12-dienoate?
The IUPAC name of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 163716523) is [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate.
What is the SMILES notation for [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate?
The canonical SMILES for [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/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)-heptadeca-9,12-dienoate?
The InChIKey is KNVUQBOOJFHZIJ-IQZSKYRKSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-30(34)35-29-21-17-20-28-31(29)26(25-32-28)24-27-19-18-23-33(27)2/h6-7,9-10,17,20-21,25,27,32H,3-5,8,11-16,18-19,22-24H2,1-2H3/b7-6-,10-9-/t27-/m1/s1.
What are the key properties of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate?
[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 478.72 g/mol, XLogP of 8.13, 16 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)-heptadeca-9,12-dienoate is sourced from PubChem (CID 163716523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).