2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid

C12H13NO3 — CID 70231951

IUPAC2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
SMILESCOC(C(=O)O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C12H13NO3/c1-7-10(11(16-2)12(14)15)8-5-3-4-6-9(8)13-7/h3-6,11,13H,1-2H3,(H,14,15)
InChIKeyMIZXNBYXRLWILN-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.25
Rot. Bonds3

About 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid

2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid (PubChem CID 70231951) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
PubChem CID70231951
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
SMILESCOC(C(=O)O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C12H13NO3/c1-7-10(11(16-2)12(14)15)8-5-3-4-6-9(8)13-7/h3-6,11,13H,1-2H3,(H,14,15)
InChIKeyMIZXNBYXRLWILN-UHFFFAOYSA-N
XLogP2.25
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
2-methyl-3-(1-phenoxyethyl)-1H-indole
CID 67859918
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
(2R)-2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 7248245
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001
5-(methylamino)-5-(2-methyl-1H-indol-3-yl)pentanoic acid
CID 116953123
(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964
2-(dimethylamino)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116914751
2-methoxy-3-[(2-methyl-1H-indole-3-carbonyl)amino]propanoic acid
CID 106107981

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid (CID 70231951) is 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid is COC(C(=O)O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid?
The InChIKey is MIZXNBYXRLWILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-10(11(16-2)12(14)15)8-5-3-4-6-9(8)13-7/h3-6,11,13H,1-2H3,(H,14,15).
What are the key properties of 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid?
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 70231951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).