1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid

C14H17NO3 — CID 117171603

IUPAC1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid
SMILESCC(C)OCc1cn(C)c2cccc(C(=O)O)c12
InChIInChI=1S/C14H17NO3/c1-9(2)18-8-10-7-15(3)12-6-4-5-11(13(10)12)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeyDRPJPCVIPPXMIR-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.80
Rot. Bonds4

About 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid

1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid (PubChem CID 117171603) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid
PubChem CID117171603
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid
SMILESCC(C)OCc1cn(C)c2cccc(C(=O)O)c12
InChIInChI=1S/C14H17NO3/c1-9(2)18-8-10-7-15(3)12-6-4-5-11(13(10)12)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeyDRPJPCVIPPXMIR-UHFFFAOYSA-N
XLogP2.80
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
CID 117171568
3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
CID 117171543
3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid
CID 84686515
1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid
CID 66772104
2-(4-methoxy-1-methylindol-3-yl)acetic acid
CID 82278588
1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
CID 117172113
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
CID 54957599
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
CID 83945682
methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate
CID 11277005
5-amino-4-oxo-1-(3-propan-2-yloxypropyl)quinoline-3-carboxylic acid
CID 82212891

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid (CID 117171603) is 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid is CC(C)OCc1cn(C)c2cccc(C(=O)O)c12.
What is the InChIKey of 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid?
The InChIKey is DRPJPCVIPPXMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)18-8-10-7-15(3)12-6-4-5-11(13(10)12)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17).
What are the key properties of 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid?
1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid is sourced from PubChem (CID 117171603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).