2-(1H-indol-3-yl)-2-methylpropanedioic acid

C12H11NO4 — CID 70075508

IUPAC2-(1H-indol-3-yl)-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO4/c1-12(10(14)15,11(16)17)8-6-13-9-5-3-2-4-7(8)9/h2-6,13H,1H3,(H,14,15)(H,16,17)
InChIKeyATTFJOLYLNLPLD-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.59
Rot. Bonds3

About 2-(1H-indol-3-yl)-2-methylpropanedioic acid

2-(1H-indol-3-yl)-2-methylpropanedioic acid (PubChem CID 70075508) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-methylpropanedioic acid
PubChem CID70075508
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(1H-indol-3-yl)-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H11NO4/c1-12(10(14)15,11(16)17)8-6-13-9-5-3-2-4-7(8)9/h2-6,13H,1H3,(H,14,15)(H,16,17)
InChIKeyATTFJOLYLNLPLD-UHFFFAOYSA-N
XLogP1.59
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-2,3-dimethylbutanoic acid;silane
CID 159014454
N-tert-butyl-2-(1H-indol-3-yl)-2-methylpropanamide
CID 113208983
2-(1H-indol-3-yl)propan-2-amine
CID 18668060
2-[[2-(1H-indol-3-yl)-2-methylpropyl]amino]acetic acid
CID 115218163
(2R)-2-(1H-indol-3-yl)-2-methoxypropanamide
CID 141348863
[2-(1H-indol-3-yl)-2-methylpropyl]urea
CID 115168791
N-[2-(1H-indol-3-yl)-2-methylpropyl]propanamide
CID 113084044
3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163934
2,2,2-tris(1H-indol-3-yl)ethanol
CID 146232723
2-[1H-indole-3-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818979
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
2-(1H-indol-3-yl)-2-phenylpropan-1-amine
CID 102100966

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-methylpropanedioic acid?
The IUPAC name of 2-(1H-indol-3-yl)-2-methylpropanedioic acid (CID 70075508) is 2-(1H-indol-3-yl)-2-methylpropanedioic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-methylpropanedioic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-2-methylpropanedioic acid is CC(C(=O)O)(C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-2-methylpropanedioic acid?
The InChIKey is ATTFJOLYLNLPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-12(10(14)15,11(16)17)8-6-13-9-5-3-2-4-7(8)9/h2-6,13H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1H-indol-3-yl)-2-methylpropanedioic acid?
2-(1H-indol-3-yl)-2-methylpropanedioic acid has a molecular weight of 233.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-methylpropanedioic acid is sourced from PubChem (CID 70075508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).