3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid

C20H22N2O3 — CID 53208773

IUPAC3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid
SMILESCCOc1ccccc1CNCc1c(C(=O)O)[nH]c2cc(C)ccc12
InChIInChI=1S/C20H22N2O3/c1-3-25-18-7-5-4-6-14(18)11-21-12-16-15-9-8-13(2)10-17(15)22-19(16)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyPNZHETLCLIKACF-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.86
Rot. Bonds7

About 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid

3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid (PubChem CID 53208773) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid
PubChem CID53208773
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid
SMILESCCOc1ccccc1CNCc1c(C(=O)O)[nH]c2cc(C)ccc12
InChIInChI=1S/C20H22N2O3/c1-3-25-18-7-5-4-6-14(18)11-21-12-16-15-9-8-13(2)10-17(15)22-19(16)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyPNZHETLCLIKACF-UHFFFAOYSA-N
XLogP3.86
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid (CID 53208773) is 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid is CCOc1ccccc1CNCc1c(C(=O)O)[nH]c2cc(C)ccc12.
What is the InChIKey of 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid?
The InChIKey is PNZHETLCLIKACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-25-18-7-5-4-6-14(18)11-21-12-16-15-9-8-13(2)10-17(15)22-19(16)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid?
3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 53208773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).