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

C32H48N2O2 — CID 156821054

IUPAC[3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES[2H]C([2H])(c1c[nH]c2cccc(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c12)[C@H]1CCCN1C([2H])([2H])[2H]
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/i2D3,25D2
InChIKeyOONNUYHWSJZVPT-DFOZLDKZSA-N
MW497.78 g/mol
LogP8.52
Rot. Bonds18

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

[3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 156821054) has the molecular formula C32H48N2O2 and a molecular weight of 497.78 g/mol. Its IUPAC name is [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID156821054
Molecular FormulaC32H48N2O2
Molecular Weight497.78 g/mol
Exact Mass497.40
IUPAC Name[3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES[2H]C([2H])(c1c[nH]c2cccc(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c12)[C@H]1CCCN1C([2H])([2H])[2H]
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/i2D3,25D2
InChIKeyOONNUYHWSJZVPT-DFOZLDKZSA-N
XLogP8.52
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.78
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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Related Compounds

1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate
CID 170760018
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypyrrolidine-2-carboxylic acid
CID 67895337
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
[4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 178091324
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 170689654
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673

Frequently Asked Questions

What is the IUPAC name of [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 156821054) is [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate is [2H]C([2H])(c1c[nH]c2cccc(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c12)[C@H]1CCCN1C([2H])([2H])[2H].
What is the InChIKey of [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is OONNUYHWSJZVPT-DFOZLDKZSA-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/i2D3,25D2.
What are the key properties of [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 497.78 g/mol, XLogP of 8.52, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 156821054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).