3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid

C13H16N2O2 — CID 82289641

IUPAC3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid
SMILESCc1[nH]c2ccccc2c1C(C)(N)CC(=O)O
InChIInChI=1S/C13H16N2O2/c1-8-12(13(2,14)7-11(16)17)9-5-3-4-6-10(9)15-8/h3-6,15H,7,14H2,1-2H3,(H,16,17)
InChIKeyOLDDFXOVSOVFAJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.12
Rot. Bonds3

About 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid

3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid (PubChem CID 82289641) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid
PubChem CID82289641
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid
SMILESCc1[nH]c2ccccc2c1C(C)(N)CC(=O)O
InChIInChI=1S/C13H16N2O2/c1-8-12(13(2,14)7-11(16)17)9-5-3-4-6-10(9)15-8/h3-6,15H,7,14H2,1-2H3,(H,16,17)
InChIKeyOLDDFXOVSOVFAJ-UHFFFAOYSA-N
XLogP2.12
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-2-methyl-2-(2-methyl-1H-indol-3-yl)propanamide
CID 113211513
N-[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]-2-phenylacetamide
CID 113085684
2-methyl-2-(2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 113211551
3-(5-ethoxy-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
CID 84642175
N-[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]-3-phenylpropanamide
CID 113085688
4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
CID 116938506
(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid
CID 82306158
3,3-dimethyl-N-(2-methyl-1H-indol-3-yl)butanamide
CID 146109310
9H-carbazole;propanoic acid
CID 68841226
N-[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]benzenesulfonamide
CID 113085726
4-amino-4-methyl-N-(2-methyl-1H-indol-3-yl)pentanamide
CID 115157504
3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
CID 84637841

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid?
The IUPAC name of 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid (CID 82289641) is 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid is Cc1[nH]c2ccccc2c1C(C)(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid?
The InChIKey is OLDDFXOVSOVFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-12(13(2,14)7-11(16)17)9-5-3-4-6-10(9)15-8/h3-6,15H,7,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid?
3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 82289641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).