2-(1-dodecylindol-3-yl)acetic acid

C22H33NO2 — CID 44577010

IUPAC2-(1-dodecylindol-3-yl)acetic acid
SMILESCCCCCCCCCCCCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-13-16-23-18-19(17-22(24)25)20-14-11-12-15-21(20)23/h11-12,14-15,18H,2-10,13,16-17H2,1H3,(H,24,25)
InChIKeyBFCFBVXYQIIZAF-UHFFFAOYSA-N
MW343.51 g/mol
LogP6.19
Rot. Bonds13

About 2-(1-dodecylindol-3-yl)acetic acid

2-(1-dodecylindol-3-yl)acetic acid (PubChem CID 44577010) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-(1-dodecylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-dodecylindol-3-yl)acetic acid
PubChem CID44577010
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name2-(1-dodecylindol-3-yl)acetic acid
SMILESCCCCCCCCCCCCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-13-16-23-18-19(17-22(24)25)20-14-11-12-15-21(20)23/h11-12,14-15,18H,2-10,13,16-17H2,1H3,(H,24,25)
InChIKeyBFCFBVXYQIIZAF-UHFFFAOYSA-N
XLogP6.19
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.19
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-dodecylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-dodecylindol-3-yl)acetic acid (CID 44577010) is 2-(1-dodecylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-dodecylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-dodecylindol-3-yl)acetic acid is CCCCCCCCCCCCn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-(1-dodecylindol-3-yl)acetic acid?
The InChIKey is BFCFBVXYQIIZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-13-16-23-18-19(17-22(24)25)20-14-11-12-15-21(20)23/h11-12,14-15,18H,2-10,13,16-17H2,1H3,(H,24,25).
What are the key properties of 2-(1-dodecylindol-3-yl)acetic acid?
2-(1-dodecylindol-3-yl)acetic acid has a molecular weight of 343.51 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dodecylindol-3-yl)acetic acid is sourced from PubChem (CID 44577010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).