2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid

C22H33NO3 — CID 44577009

IUPAC2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-13-16-23-20-15-12-11-14-18(20)19(22(23)26)17-21(24)25/h11-12,14-15,19H,2-10,13,16-17H2,1H3,(H,24,25)
InChIKeyFXBQGXWQPVHXTL-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.51
Rot. Bonds13

About 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid

2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid (PubChem CID 44577009) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid
PubChem CID44577009
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-13-16-23-20-15-12-11-14-18(20)19(22(23)26)17-21(24)25/h11-12,14-15,19H,2-10,13,16-17H2,1H3,(H,24,25)
InChIKeyFXBQGXWQPVHXTL-UHFFFAOYSA-N
XLogP5.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid?
The IUPAC name of 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid (CID 44577009) is 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid?
The InChIKey is FXBQGXWQPVHXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-13-16-23-20-15-12-11-14-18(20)19(22(23)26)17-21(24)25/h11-12,14-15,19H,2-10,13,16-17H2,1H3,(H,24,25).
What are the key properties of 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid?
2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid has a molecular weight of 359.51 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dodecyl-2-oxo-3H-indol-3-yl)acetic acid is sourced from PubChem (CID 44577009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).