2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid

C32H39NO3 — CID 66690919

IUPAC2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)n1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C32H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-31(34)33-27-28(26-32(35)36)29-23-21-22-24-30(29)33/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,27H,2,5,8,11,14,17,20,25-26H2,1H3,(H,35,36)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKeyNRIAWAPVKIENBN-SFGLVEFQSA-N
MW485.67 g/mol
LogP8.39
Rot. Bonds16

About 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid

2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid (PubChem CID 66690919) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid
PubChem CID66690919
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Name2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)n1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C32H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-31(34)33-27-28(26-32(35)36)29-23-21-22-24-30(29)33/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,27H,2,5,8,11,14,17,20,25-26H2,1H3,(H,35,36)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKeyNRIAWAPVKIENBN-SFGLVEFQSA-N
XLogP8.39
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
CID 166138565
1-[3-(2-amino-2-methylpropyl)indol-1-yl]pent-4-en-1-one
CID 162720615
1-(3-ethylindol-1-yl)-2-iodoethanone
CID 142121181
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975
2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
CID 28599761
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine
CID 175413879

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid (CID 66690919) is 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)n1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid?
The InChIKey is NRIAWAPVKIENBN-SFGLVEFQSA-N. The full InChI is InChI=1S/C32H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-31(34)33-27-28(26-32(35)36)29-23-21-22-24-30(29)33/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,27H,2,5,8,11,14,17,20,25-26H2,1H3,(H,35,36)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+.
What are the key properties of 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid?
2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid has a molecular weight of 485.67 g/mol, XLogP of 8.39, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 66690919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).