2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid

C21H25NO2 — CID 60152012

IUPAC2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid
SMILESCC1=C(C(=CC=C1)C)CN2CC(C3=C2C=C(C=C3)CC(=O)O)(C)C
InChIInChI=1S/C21H25NO2/c1-14-6-5-7-15(2)17(14)12-22-13-21(3,4)18-9-8-16(10-19(18)22)11-20(23)24/h5-10H,11-13H2,1-4H3,(H,23,24)
InChIKeyZAGLHAIDTVHBTF-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.60
Rot. Bonds4

About 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid

2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid (PubChem CID 60152012) has the molecular formula C21H25NO2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid
PubChem CID60152012
Molecular FormulaC21H25NO2
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid
SMILESCC1=C(C(=CC=C1)C)CN2CC(C3=C2C=C(C=C3)CC(=O)O)(C)C
InChIInChI=1S/C21H25NO2/c1-14-6-5-7-15(2)17(14)12-22-13-21(3,4)18-9-8-16(10-19(18)22)11-20(23)24/h5-10H,11-13H2,1-4H3,(H,23,24)
InChIKeyZAGLHAIDTVHBTF-UHFFFAOYSA-N
XLogP4.60
TPSA40.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity451

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid?
The IUPAC name of 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid (CID 60152012) is 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid is CC1=C(C(=CC=C1)C)CN2CC(C3=C2C=C(C=C3)CC(=O)O)(C)C.
What is the InChIKey of 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid?
The InChIKey is ZAGLHAIDTVHBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-14-6-5-7-15(2)17(14)12-22-13-21(3,4)18-9-8-16(10-19(18)22)11-20(23)24/h5-10H,11-13H2,1-4H3,(H,23,24).
What are the key properties of 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid?
2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid has a molecular weight of 323.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-2H-indol-6-yl]acetic acid is sourced from PubChem (CID 60152012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).