3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

C27H27FN2O4 — CID 53209057

IUPAC3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCCOc1ccccc1CNCc1c(C(=O)O)n(Cc2cccc(F)c2)c2cc(OC)ccc12
InChIInChI=1S/C27H27FN2O4/c1-3-34-25-10-5-4-8-19(25)15-29-16-23-22-12-11-21(33-2)14-24(22)30(26(23)27(31)32)17-18-7-6-9-20(28)13-18/h4-14,29H,3,15-17H2,1-2H3,(H,31,32)
InChIKeyQPGDGRGKDANGFA-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.22
Rot. Bonds10

About 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (PubChem CID 53209057) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
PubChem CID53209057
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCCOc1ccccc1CNCc1c(C(=O)O)n(Cc2cccc(F)c2)c2cc(OC)ccc12
InChIInChI=1S/C27H27FN2O4/c1-3-34-25-10-5-4-8-19(25)15-29-16-23-22-12-11-21(33-2)14-24(22)30(26(23)27(31)32)17-18-7-6-9-20(28)13-18/h4-14,29H,3,15-17H2,1-2H3,(H,31,32)
InChIKeyQPGDGRGKDANGFA-UHFFFAOYSA-N
XLogP5.22
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209054
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208497
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208504
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520
1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208843

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (CID 53209057) is 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is CCOc1ccccc1CNCc1c(C(=O)O)n(Cc2cccc(F)c2)c2cc(OC)ccc12.
What is the InChIKey of 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The InChIKey is QPGDGRGKDANGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-3-34-25-10-5-4-8-19(25)15-29-16-23-22-12-11-21(33-2)14-24(22)30(26(23)27(31)32)17-18-7-6-9-20(28)13-18/h4-14,29H,3,15-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid has a molecular weight of 462.52 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 53209057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).