3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate

C32H46N2O4 — CID 54477761

IUPAC3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)OCCCOC(=O)C(C)(N)c1c[nH]c2ccccc12
InChIInChI=1S/C32H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-30(35)37-24-20-25-38-31(36)32(2,33)28-26-34-29-22-19-18-21-27(28)29/h7-8,10-11,13-14,18-19,21-22,26,34H,3-6,9,12,15-17,20,23-25,33H2,1-2H3
InChIKeyXMUFCXANFJFRRQ-UHFFFAOYSA-N
MW522.73 g/mol
LogP7.41
Rot. Bonds19

About 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate

3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate (PubChem CID 54477761) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate
PubChem CID54477761
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Name3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)OCCCOC(=O)C(C)(N)c1c[nH]c2ccccc12
InChIInChI=1S/C32H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-30(35)37-24-20-25-38-31(36)32(2,33)28-26-34-29-22-19-18-21-27(28)29/h7-8,10-11,13-14,18-19,21-22,26,34H,3-6,9,12,15-17,20,23-25,33H2,1-2H3
InChIKeyXMUFCXANFJFRRQ-UHFFFAOYSA-N
XLogP7.41
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate with MolForge

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Related Compounds

3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate?
The IUPAC name of 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate (CID 54477761) is 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate.
What is the SMILES notation for 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate?
The canonical SMILES for 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate is CCCCCC=CCC=CCC=CCCCCC(=O)OCCCOC(=O)C(C)(N)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate?
The InChIKey is XMUFCXANFJFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-30(35)37-24-20-25-38-31(36)32(2,33)28-26-34-29-22-19-18-21-27(28)29/h7-8,10-11,13-14,18-19,21-22,26,34H,3-6,9,12,15-17,20,23-25,33H2,1-2H3.
What are the key properties of 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate?
3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate has a molecular weight of 522.73 g/mol, XLogP of 7.41, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate is sourced from PubChem (CID 54477761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).