3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid

C13H14N2O3 — CID 115163934

IUPAC3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1c[nH]c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-13(2,12(17)18)11(16)15-10-7-14-9-6-4-3-5-8(9)10/h3-7,14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUBHRRNOTGQCHJA-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.22
Rot. Bonds3

About 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid

3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 115163934) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID115163934
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1c[nH]c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-13(2,12(17)18)11(16)15-10-7-14-9-6-4-3-5-8(9)10/h3-7,14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUBHRRNOTGQCHJA-UHFFFAOYSA-N
XLogP2.22
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(1H-indol-3-yl)-2-methyl-2-(methylamino)propanamide
CID 115165574
2-cyano-N-(1H-indol-3-yl)-2-methylpropanamide
CID 115174941
1H-indol-3-ylcarbamic acid
CID 66672709
N-methyl-1H-indol-3-amine;oxalic acid
CID 69068496
1-ethyl-3-(1H-indol-3-yl)urea
CID 7615926
N-(1H-indol-3-yl)butanamide;dihydrochloride
CID 142898662
1-benzyl-3-(1H-indol-3-yl)urea
CID 7615984
N-(1H-indol-3-yl)-4-methylpiperazine-1-carboxamide
CID 7615909
3-(2-tert-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821778
(1H-indol-3-ylamino)carbamic acid
CID 150338134
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 129065637

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid (CID 115163934) is 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Nc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is UBHRRNOTGQCHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,12(17)18)11(16)15-10-7-14-9-6-4-3-5-8(9)10/h3-7,14H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 115163934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).