2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid

C20H22NO2+ — CID 87274748

IUPAC2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid
SMILESCC1=[N+](Cc2ccc(CC(=O)O)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C20H21NO2/c1-14-20(2,3)17-6-4-5-7-18(17)21(14)13-16-10-8-15(9-11-16)12-19(22)23/h4-11H,12-13H2,1-3H3/p+1
InChIKeyFYDGTNMBLYQANI-UHFFFAOYSA-O
MW308.40 g/mol
LogP3.91
Rot. Bonds4

About 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid

2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid (PubChem CID 87274748) has the molecular formula C20H22NO2+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid
PubChem CID87274748
Molecular FormulaC20H22NO2+
Molecular Weight308.40 g/mol
Exact Mass308.16
IUPAC Name2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid
SMILESCC1=[N+](Cc2ccc(CC(=O)O)cc2)c2ccccc2C1(C)C
InChIInChI=1S/C20H21NO2/c1-14-20(2,3)17-6-4-5-7-18(17)21(14)13-16-10-8-15(9-11-16)12-19(22)23/h4-11H,12-13H2,1-3H3/p+1
InChIKeyFYDGTNMBLYQANI-UHFFFAOYSA-O
XLogP3.91
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid (CID 87274748) is 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid is CC1=[N+](Cc2ccc(CC(=O)O)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid?
The InChIKey is FYDGTNMBLYQANI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21NO2/c1-14-20(2,3)17-6-4-5-7-18(17)21(14)13-16-10-8-15(9-11-16)12-19(22)23/h4-11H,12-13H2,1-3H3/p+1.
What are the key properties of 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid?
2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 87274748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).