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

C29H32N2O4 — CID 53208461

IUPAC3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(CCNCc2c(C(=O)O)n(Cc3ccccc3C)c3cc(OC)ccc23)cc1
InChIInChI=1S/C29H32N2O4/c1-4-35-23-11-9-21(10-12-23)15-16-30-18-26-25-14-13-24(34-3)17-27(25)31(28(26)29(32)33)19-22-8-6-5-7-20(22)2/h5-14,17,30H,4,15-16,18-19H2,1-3H3,(H,32,33)
InChIKeyFWCIFDPXGNCJIH-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.44
Rot. Bonds11

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

3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53208461) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID53208461
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(CCNCc2c(C(=O)O)n(Cc3ccccc3C)c3cc(OC)ccc23)cc1
InChIInChI=1S/C29H32N2O4/c1-4-35-23-11-9-21(10-12-23)15-16-30-18-26-25-14-13-24(34-3)17-27(25)31(28(26)29(32)33)19-22-8-6-5-7-20(22)2/h5-14,17,30H,4,15-16,18-19H2,1-3H3,(H,32,33)
InChIKeyFWCIFDPXGNCJIH-UHFFFAOYSA-N
XLogP5.44
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208431
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
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
6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209104
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209057

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (CID 53208461) is 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is CCOc1ccc(CCNCc2c(C(=O)O)n(Cc3ccccc3C)c3cc(OC)ccc23)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is FWCIFDPXGNCJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-4-35-23-11-9-21(10-12-23)15-16-30-18-26-25-14-13-24(34-3)17-27(25)31(28(26)29(32)33)19-22-8-6-5-7-20(22)2/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-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).