3-hydroxy-3-(1-methylindol-3-yl)propanoic acid

C12H13NO3 — CID 130117642

IUPAC3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C(O)CC(=O)O)c2ccccc21
InChIInChI=1S/C12H13NO3/c1-13-7-9(11(14)6-12(15)16)8-4-2-3-5-10(8)13/h2-5,7,11,14H,6H2,1H3,(H,15,16)
InChIKeyCQISBMXULRZPMO-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.69
Rot. Bonds3

About 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid

3-hydroxy-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 130117642) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
PubChem CID130117642
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C(O)CC(=O)O)c2ccccc21
InChIInChI=1S/C12H13NO3/c1-13-7-9(11(14)6-12(15)16)8-4-2-3-5-10(8)13/h2-5,7,11,14H,6H2,1H3,(H,15,16)
InChIKeyCQISBMXULRZPMO-UHFFFAOYSA-N
XLogP1.69
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-amino-1-(1-methylindol-3-yl)ethanol
CID 39238214
1-(1-methylindol-3-yl)-2-sulfanylethanol
CID 116830001
1-benzhydryl-3-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]urea
CID 90535339
(1S)-3-amino-1-(1-methylindol-3-yl)propan-1-ol
CID 95438673
(3R)-3-(1-methylindol-3-yl)-1-phenylbutan-1-one
CID 101252968
3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanoic acid
CID 3542496
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]acetamide
CID 97414049
(E)-N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-phenylprop-2-enamide
CID 97414006
6-(1-methylindol-3-yl)heptanoic acid
CID 112512728
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid (CID 130117642) is 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid is Cn1cc(C(O)CC(=O)O)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is CQISBMXULRZPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-13-7-9(11(14)6-12(15)16)8-4-2-3-5-10(8)13/h2-5,7,11,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid?
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 130117642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).