1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid

C15H19NO3 — CID 117179186

IUPAC1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
SMILESCCn1cc(COC(C)C)c2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19NO3/c1-4-16-8-12(9-19-10(2)3)13-6-5-11(15(17)18)7-14(13)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyWVWNAFPHFVRKTA-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.28
Rot. Bonds5

About 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid

1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid (PubChem CID 117179186) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
PubChem CID117179186
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
SMILESCCn1cc(COC(C)C)c2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19NO3/c1-4-16-8-12(9-19-10(2)3)13-6-5-11(15(17)18)7-14(13)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyWVWNAFPHFVRKTA-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-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117179185
1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid
CID 117179171
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
CID 117219897
1-ethyl-3-(propan-2-yloxymethyl)indol-5-amine
CID 117175669
1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117180916
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604
1-ethyl-3-(methylsulfanylmethyl)indole-5-carboxylic acid
CID 117175786
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
CID 69201408
1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
1-methyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117178708

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid?
The IUPAC name of 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid (CID 117179186) is 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid is CCn1cc(COC(C)C)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid?
The InChIKey is WVWNAFPHFVRKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-16-8-12(9-19-10(2)3)13-6-5-11(15(17)18)7-14(13)16/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid?
1-ethyl-3-(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-3-(propan-2-yloxymethyl)indole-6-carboxylic acid is sourced from PubChem (CID 117179186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).