1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid

C17H16N2O3 — CID 117179178

IUPAC1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
SMILESCCn1cc(COc2cccnc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H16N2O3/c1-2-19-10-13(11-22-14-4-3-7-18-9-14)15-6-5-12(17(20)21)8-16(15)19/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyYCWQULRFUMEKPA-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.33
Rot. Bonds5

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

1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid (PubChem CID 117179178) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
PubChem CID117179178
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
SMILESCCn1cc(COc2cccnc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H16N2O3/c1-2-19-10-13(11-22-14-4-3-7-18-9-14)15-6-5-12(17(20)21)8-16(15)19/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyYCWQULRFUMEKPA-UHFFFAOYSA-N
XLogP3.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117178708
1-ethyl-3-(pyridin-3-yloxymethyl)indol-6-ol
CID 117179045
1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid
CID 117179171
1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117179186
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
3-[(3-methoxyphenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178696
1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117179185
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917
5-methyl-4-(pyridin-3-yloxymethyl)thiophene-2-carboxylic acid
CID 80730982
3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175773

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid?
The IUPAC name of 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid (CID 117179178) is 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid is CCn1cc(COc2cccnc2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid?
The InChIKey is YCWQULRFUMEKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-19-10-13(11-22-14-4-3-7-18-9-14)15-6-5-12(17(20)21)8-16(15)19/h3-10H,2,11H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid?
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid is sourced from PubChem (CID 117179178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).