6-hydroxy-1-propan-2-ylindole-2-carboxylic acid

C12H13NO3 — CID 83917476

IUPAC6-hydroxy-1-propan-2-ylindole-2-carboxylic acid
SMILESCC(C)n1c(C(=O)O)cc2ccc(O)cc21
InChIInChI=1S/C12H13NO3/c1-7(2)13-10-6-9(14)4-3-8(10)5-11(13)12(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyTWBMTXIUUSMSCA-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.63
Rot. Bonds2

About 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid

6-hydroxy-1-propan-2-ylindole-2-carboxylic acid (PubChem CID 83917476) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-1-propan-2-ylindole-2-carboxylic acid
PubChem CID83917476
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name6-hydroxy-1-propan-2-ylindole-2-carboxylic acid
SMILESCC(C)n1c(C(=O)O)cc2ccc(O)cc21
InChIInChI=1S/C12H13NO3/c1-7(2)13-10-6-9(14)4-3-8(10)5-11(13)12(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeyTWBMTXIUUSMSCA-UHFFFAOYSA-N
XLogP2.63
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid?
The IUPAC name of 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid (CID 83917476) is 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid.
What is the SMILES notation for 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid?
The canonical SMILES for 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid is CC(C)n1c(C(=O)O)cc2ccc(O)cc21.
What is the InChIKey of 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid?
The InChIKey is TWBMTXIUUSMSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7(2)13-10-6-9(14)4-3-8(10)5-11(13)12(15)16/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid?
6-hydroxy-1-propan-2-ylindole-2-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-propan-2-ylindole-2-carboxylic acid is sourced from PubChem (CID 83917476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).