3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid

C28H30N2O5 — CID 53208361

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(CNCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C28H30N2O5/c1-33-21-11-8-20(9-12-21)18-30-24-7-5-4-6-22(24)23(27(30)28(31)32)17-29-15-14-19-10-13-25(34-2)26(16-19)35-3/h4-13,16,29H,14-15,17-18H2,1-3H3,(H,31,32)
InChIKeyLFVBGYNBZUMJTA-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.75
Rot. Bonds11

About 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid

3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53208361) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID53208361
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(CNCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C28H30N2O5/c1-33-21-11-8-20(9-12-21)18-30-24-7-5-4-6-22(24)23(27(30)28(31)32)17-29-15-14-19-10-13-25(34-2)26(16-19)35-3/h4-13,16,29H,14-15,17-18H2,1-3H3,(H,31,32)
InChIKeyLFVBGYNBZUMJTA-UHFFFAOYSA-N
XLogP4.75
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.75
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'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
CID 53208702
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
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
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207363

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 53208361) is 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(CNCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is LFVBGYNBZUMJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-21-11-8-20(9-12-21)18-30-24-7-5-4-6-22(24)23(27(30)28(31)32)17-29-15-14-19-10-13-25(34-2)26(16-19)35-3/h4-13,16,29H,14-15,17-18H2,1-3H3,(H,31,32).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).