3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid

C13H15NO3 — CID 117175803

IUPAC3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
SMILESCC(C)n1cc(CO)c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO3/c1-8(2)14-6-10(7-15)11-5-9(13(16)17)3-4-12(11)14/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyBDLWSTPIPRCATJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.41
Rot. Bonds3

About 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid

3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid (PubChem CID 117175803) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
PubChem CID117175803
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
SMILESCC(C)n1cc(CO)c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO3/c1-8(2)14-6-10(7-15)11-5-9(13(16)17)3-4-12(11)14/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyBDLWSTPIPRCATJ-UHFFFAOYSA-N
XLogP2.41
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175773
3-(morpholin-4-ylmethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175764
3-[(cyclopentylamino)methyl]-1-propan-2-ylindole-5-carboxylic acid
CID 117175748
3-(2-aminoethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 83946617
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10411489
3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117179158
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944291
3-ethyl-5-fluoro-1-propan-2-ylindole
CID 155279245
methyl 3-formyl-1-propan-2-ylindole-5-carboxylate
CID 90356150
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid (CID 117175803) is 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid is CC(C)n1cc(CO)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid?
The InChIKey is BDLWSTPIPRCATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8(2)14-6-10(7-15)11-5-9(13(16)17)3-4-12(11)14/h3-6,8,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid?
3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 117175803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).