1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C31H46N2O4 — CID 172515400

IUPAC1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)OC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C31H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(34)36-26(2)37-31(35)32-24-23-27-25-33-29-21-19-18-20-28(27)29/h7-8,10-11,18-21,25-26,33H,3-6,9,12-17,22-24H2,1-2H3,(H,32,35)/b8-7-,11-10-
InChIKeyDPDGNEMNDNIPEO-NQLNTKRDSA-N
MW510.72 g/mol
LogP8.14
Rot. Bonds19

About 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate

1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 172515400) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID172515400
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)OC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C31H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(34)36-26(2)37-31(35)32-24-23-27-25-33-29-21-19-18-20-28(27)29/h7-8,10-11,18-21,25-26,33H,3-6,9,12-17,22-24H2,1-2H3,(H,32,35)/b8-7-,11-10-
InChIKeyDPDGNEMNDNIPEO-NQLNTKRDSA-N
XLogP8.14
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[2-(1H-indol-3-yl)ethyl]heptadec-9-enamide
CID 171117124
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163
(9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-9,12-dienamide
CID 24749267
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
ethyl (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enyl]amino]propanoate
CID 69424703
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 110996447
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl] acetate
CID 178136031

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 172515400) is 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)OC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DPDGNEMNDNIPEO-NQLNTKRDSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(34)36-26(2)37-31(35)32-24-23-27-25-33-29-21-19-18-20-28(27)29/h7-8,10-11,18-21,25-26,33H,3-6,9,12-17,22-24H2,1-2H3,(H,32,35)/b8-7-,11-10-.
What are the key properties of 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 510.72 g/mol, XLogP of 8.14, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethylcarbamoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 172515400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).