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

C19H19NO3 — CID 117175773

IUPAC3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
SMILESCC(C)n1cc(COc2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C19H19NO3/c1-13(2)20-11-15(12-23-16-6-4-3-5-7-16)17-10-14(19(21)22)8-9-18(17)20/h3-11,13H,12H2,1-2H3,(H,21,22)
InChIKeyRWHZFGOMERQUEJ-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.50
Rot. Bonds5

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

3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid (PubChem CID 117175773) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
PubChem CID117175773
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
SMILESCC(C)n1cc(COc2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C19H19NO3/c1-13(2)20-11-15(12-23-16-6-4-3-5-7-16)17-10-14(19(21)22)8-9-18(17)20/h3-11,13H,12H2,1-2H3,(H,21,22)
InChIKeyRWHZFGOMERQUEJ-UHFFFAOYSA-N
XLogP4.50
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175803
1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
3-[(cyclopentylamino)methyl]-1-propan-2-ylindole-5-carboxylic acid
CID 117175748
3-(morpholin-4-ylmethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175764
1-propan-2-yl-3-(pyridin-3-yloxymethyl)indol-5-ol
CID 117175660
1-methyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117178708
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178696
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10411489
3-(2-aminoethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 83946617
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid (CID 117175773) is 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid is CC(C)n1cc(COc2ccccc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid?
The InChIKey is RWHZFGOMERQUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13(2)20-11-15(12-23-16-6-4-3-5-7-16)17-10-14(19(21)22)8-9-18(17)20/h3-11,13H,12H2,1-2H3,(H,21,22).
What are the key properties of 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid?
3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 117175773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).