3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid

C20H22N2O4 — CID 53208750

IUPAC3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
SMILESCCOc1ccc(CNCc2c(C(=O)O)[nH]c3cc(OC)ccc23)cc1
InChIInChI=1S/C20H22N2O4/c1-3-26-14-6-4-13(5-7-14)11-21-12-17-16-9-8-15(25-2)10-18(16)22-19(17)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyNMZUUGGZIUNOLS-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.56
Rot. Bonds8

About 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid

3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid (PubChem CID 53208750) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
PubChem CID53208750
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
SMILESCCOc1ccc(CNCc2c(C(=O)O)[nH]c3cc(OC)ccc23)cc1
InChIInChI=1S/C20H22N2O4/c1-3-26-14-6-4-13(5-7-14)11-21-12-17-16-9-8-15(25-2)10-18(16)22-19(17)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyNMZUUGGZIUNOLS-UHFFFAOYSA-N
XLogP3.56
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208728
N-[(4-ethoxyphenyl)methyl]-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513841
3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid
CID 53208773
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-methyl-1H-indole-2-carboxamide
CID 113205411
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
2-(4-ethoxyphenyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324772
3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
CID 53207385
3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 94949022
1-(4-ethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 170995213
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513808
ethyl 2-(6-methoxy-3-methyl-1H-indol-2-yl)-2-oxoacetate
CID 115072762
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid (CID 53208750) is 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid is CCOc1ccc(CNCc2c(C(=O)O)[nH]c3cc(OC)ccc23)cc1.
What is the InChIKey of 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is NMZUUGGZIUNOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-26-14-6-4-13(5-7-14)11-21-12-17-16-9-8-15(25-2)10-18(16)22-19(17)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid?
3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 53208750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).