1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid

C15H19NO3 — CID 117180916

IUPAC1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
SMILESCCn1c(COC(C)C)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19NO3/c1-4-16-13(9-19-10(2)3)7-11-5-6-12(15(17)18)8-14(11)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyZDHCUKRXECPXCK-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.28
Rot. Bonds5

About 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid

1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid (PubChem CID 117180916) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
PubChem CID117180916
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
SMILESCCn1c(COC(C)C)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19NO3/c1-4-16-13(9-19-10(2)3)7-11-5-6-12(15(17)18)8-14(11)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyZDHCUKRXECPXCK-UHFFFAOYSA-N
XLogP3.28
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
CID 117180897
1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
CID 117180892
1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid
CID 117177475
1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117179186
3-(1-ethyl-6-fluoroindol-2-yl)-2-methylpropanoic acid
CID 117122874
1-ethyl-2-(propan-2-yloxymethyl)indol-7-ol
CID 117184262
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117180896
1-ethyl-4-fluoro-2-(propan-2-yloxymethyl)indole
CID 117173999
1-ethyl-2-(ethylsulfonylmethyl)indole-5-carboxylic acid
CID 117177444
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
CID 117180925

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid?
The IUPAC name of 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid (CID 117180916) is 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid is CCn1c(COC(C)C)cc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid?
The InChIKey is ZDHCUKRXECPXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-16-13(9-19-10(2)3)7-11-5-6-12(15(17)18)8-14(11)16/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid?
1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid is sourced from PubChem (CID 117180916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).