1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid

C18H17NO4 — CID 117179171

IUPAC1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid
SMILESCCn1cc(COc2ccccc2O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C18H17NO4/c1-2-19-10-13(11-23-17-6-4-3-5-16(17)20)14-8-7-12(18(21)22)9-15(14)19/h3-10,20H,2,11H2,1H3,(H,21,22)
InChIKeySYXGXRXGBWLVPP-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.64
Rot. Bonds5

About 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid

1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid (PubChem CID 117179171) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid
PubChem CID117179171
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid
SMILESCCn1cc(COc2ccccc2O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C18H17NO4/c1-2-19-10-13(11-23-17-6-4-3-5-16(17)20)14-8-7-12(18(21)22)9-15(14)19/h3-10,20H,2,11H2,1H3,(H,21,22)
InChIKeySYXGXRXGBWLVPP-UHFFFAOYSA-N
XLogP3.64
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid (CID 117179171) is 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid is CCn1cc(COc2ccccc2O)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid?
The InChIKey is SYXGXRXGBWLVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-19-10-13(11-23-17-6-4-3-5-16(17)20)14-8-7-12(18(21)22)9-15(14)19/h3-10,20H,2,11H2,1H3,(H,21,22).
What are the key properties of 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid?
1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 117179171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).