(3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid

C12H13NO3 — CID 96609351

IUPAC(3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid
SMILESCn1c([C@H](O)CC(=O)O)cc2ccccc21
InChIInChI=1S/C12H13NO3/c1-13-9-5-3-2-4-8(9)6-10(13)11(14)7-12(15)16/h2-6,11,14H,7H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyFATWSJBJNCYCLZ-LLVKDONJSA-N
MW219.24 g/mol
LogP1.69
Rot. Bonds3

About (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid

(3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid (PubChem CID 96609351) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid
PubChem CID96609351
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid
SMILESCn1c([C@H](O)CC(=O)O)cc2ccccc21
InChIInChI=1S/C12H13NO3/c1-13-9-5-3-2-4-8(9)6-10(13)11(14)7-12(15)16/h2-6,11,14H,7H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyFATWSJBJNCYCLZ-LLVKDONJSA-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

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3-(1-hydroxy-2-phenylethyl)-1-methylquinolin-2-one
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2-[bis(phenylsulfanyl)methyl]-1-methylindole
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acetic acid;2-ethyl-1-methylindole
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2-[methyl-(1-methylindole-2-carbonyl)amino]acetic acid
CID 110834916
3-(4-fluorophenyl)-3-[(1-methylindole-2-carbonyl)amino]propanoic acid
CID 167977206
diethyl 2-[1-(1-methylindol-2-yl)-2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 177492929
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
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CID 18712124

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid?
The IUPAC name of (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid (CID 96609351) is (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid?
The canonical SMILES for (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid is Cn1c([C@H](O)CC(=O)O)cc2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid?
The InChIKey is FATWSJBJNCYCLZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO3/c1-13-9-5-3-2-4-8(9)6-10(13)11(14)7-12(15)16/h2-6,11,14H,7H2,1H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid?
(3R)-3-hydroxy-3-(1-methylindol-2-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 (3R)-3-hydroxy-3-(1-methylindol-2-yl)propanoic acid is sourced from PubChem (CID 96609351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).