1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid

C18H17NO3 — CID 117180897

IUPAC1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
SMILESCCn1c(COc2ccccc2)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H17NO3/c1-2-19-15(12-22-16-6-4-3-5-7-16)10-13-8-9-14(18(20)21)11-17(13)19/h3-11H,2,12H2,1H3,(H,20,21)
InChIKeyOEHWNNQNJQRDSQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.94
Rot. Bonds5

About 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid

1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid (PubChem CID 117180897) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
PubChem CID117180897
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid
SMILESCCn1c(COc2ccccc2)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H17NO3/c1-2-19-15(12-22-16-6-4-3-5-7-16)10-13-8-9-14(18(20)21)11-17(13)19/h3-11H,2,12H2,1H3,(H,20,21)
InChIKeyOEHWNNQNJQRDSQ-UHFFFAOYSA-N
XLogP3.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117180916
[1-ethyl-2-(phenoxymethyl)indol-6-yl]methanamine
CID 117180480
1-ethyl-2-(methylsulfonylmethyl)indole-6-carboxylic acid
CID 117180892
1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117180420
1-ethyl-5-fluoro-2-(phenoxymethyl)indole
CID 117177203
5-chloro-1-ethyl-2-(phenoxymethyl)indole
CID 117177204
4-[(6-chloro-1-ethylindol-2-yl)methoxy]phenol
CID 117180760
2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117180404
2-(phenoxymethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid
CID 69106670
2-[(3-chlorophenoxy)methyl]-1-ethyl-6-fluoroindole
CID 117180708
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
2-(phenoxymethyl)-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]indole-5-carboxylic acid
CID 150571753

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid?
The IUPAC name of 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid (CID 117180897) is 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid is CCn1c(COc2ccccc2)cc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid?
The InChIKey is OEHWNNQNJQRDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-19-15(12-22-16-6-4-3-5-7-16)10-13-8-9-14(18(20)21)11-17(13)19/h3-11H,2,12H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid?
1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(phenoxymethyl)indole-6-carboxylic acid is sourced from PubChem (CID 117180897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).