3-(6-hydroxy-1-methylindol-3-yl)propanoic acid

C12H13NO3 — CID 71537680

IUPAC3-(6-hydroxy-1-methylindol-3-yl)propanoic acid
SMILESCn1cc(CCC(=O)O)c2ccc(O)cc21
InChIInChI=1S/C12H13NO3/c1-13-7-8(2-5-12(15)16)10-4-3-9(14)6-11(10)13/h3-4,6-7,14H,2,5H2,1H3,(H,15,16)
InChIKeyLEKZOADZCXPKRP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.90
Rot. Bonds3

About 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid

3-(6-hydroxy-1-methylindol-3-yl)propanoic acid (PubChem CID 71537680) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-hydroxy-1-methylindol-3-yl)propanoic acid
PubChem CID71537680
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(6-hydroxy-1-methylindol-3-yl)propanoic acid
SMILESCn1cc(CCC(=O)O)c2ccc(O)cc21
InChIInChI=1S/C12H13NO3/c1-13-7-8(2-5-12(15)16)10-4-3-9(14)6-11(10)13/h3-4,6-7,14H,2,5H2,1H3,(H,15,16)
InChIKeyLEKZOADZCXPKRP-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[2-(methylamino)propyl]indol-6-ol
CID 83917388
methyl 3-(6-methoxy-1-methylindol-3-yl)propanoate
CID 71520642
1,3-dimethylindol-6-ol
CID 83815731
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264
1-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 154841457
6-hydroxy-N,1-dimethylindole-3-carboxamide
CID 23572873
3-(2-fluoropropan-2-yl)-1-methylindol-6-ol
CID 84675129
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
CID 117197320
3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 138576740
3-(7-cyclopropyl-1-methylindol-3-yl)propanoic acid
CID 134481132
3-(5,7-dimethoxy-1-methylindol-3-yl)propanoic acid
CID 82501282
3-(2-formyl-5-hydroxyphenyl)propanoic acid
CID 117284284

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid?
The IUPAC name of 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid (CID 71537680) is 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid is Cn1cc(CCC(=O)O)c2ccc(O)cc21.
What is the InChIKey of 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid?
The InChIKey is LEKZOADZCXPKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-13-7-8(2-5-12(15)16)10-4-3-9(14)6-11(10)13/h3-4,6-7,14H,2,5H2,1H3,(H,15,16).
What are the key properties of 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid?
3-(6-hydroxy-1-methylindol-3-yl)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 71537680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).