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

C29H32N2O5 — CID 53208564

IUPAC3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(CCNCc2c(C(=O)O)n(Cc3ccc(OC)cc3)c3cc(OC)ccc23)cc1
InChIInChI=1S/C29H32N2O5/c1-4-36-23-11-5-20(6-12-23)15-16-30-18-26-25-14-13-24(35-3)17-27(25)31(28(26)29(32)33)19-21-7-9-22(34-2)10-8-21/h5-14,17,30H,4,15-16,18-19H2,1-3H3,(H,32,33)
InChIKeyLAHMGBJXDVEEJR-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.14
Rot. Bonds12

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

3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53208564) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID53208564
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(CCNCc2c(C(=O)O)n(Cc3ccc(OC)cc3)c3cc(OC)ccc23)cc1
InChIInChI=1S/C29H32N2O5/c1-4-36-23-11-5-20(6-12-23)15-16-30-18-26-25-14-13-24(35-3)17-27(25)31(28(26)29(32)33)19-21-7-9-22(34-2)10-8-21/h5-14,17,30H,4,15-16,18-19H2,1-3H3,(H,32,33)
InChIKeyLAHMGBJXDVEEJR-UHFFFAOYSA-N
XLogP5.14
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207369
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208626
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209054
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 53208564) is 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid is CCOc1ccc(CCNCc2c(C(=O)O)n(Cc3ccc(OC)cc3)c3cc(OC)ccc23)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is LAHMGBJXDVEEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-4-36-23-11-5-20(6-12-23)15-16-30-18-26-25-14-13-24(35-3)17-27(25)31(28(26)29(32)33)19-21-7-9-22(34-2)10-8-21/h5-14,17,30H,4,15-16,18-19H2,1-3H3,(H,32,33).
What are the key properties of 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).