3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid

C22H26N2O5 — CID 53208702

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCc3ccc(OC)c(OC)c3)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C22H26N2O5/c1-24-18-12-15(27-2)6-7-16(18)17(21(24)22(25)26)13-23-10-9-14-5-8-19(28-3)20(11-14)29-4/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,25,26)
InChIKeyISHRJPBELJKDMU-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.23
Rot. Bonds9

About 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid

3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid (PubChem CID 53208702) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
PubChem CID53208702
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCc3ccc(OC)c(OC)c3)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C22H26N2O5/c1-24-18-12-15(27-2)6-7-16(18)17(21(24)22(25)26)13-23-10-9-14-5-8-19(28-3)20(11-14)29-4/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,25,26)
InChIKeyISHRJPBELJKDMU-UHFFFAOYSA-N
XLogP3.23
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.23
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

3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
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
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
2-(3,4-dimethoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 17410141
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208813
2-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine;oxalic acid
CID 17053061

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid (CID 53208702) is 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid is COc1ccc2c(CNCCc3ccc(OC)c(OC)c3)c(C(=O)O)n(C)c2c1.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid?
The InChIKey is ISHRJPBELJKDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-24-18-12-15(27-2)6-7-16(18)17(21(24)22(25)26)13-23-10-9-14-5-8-19(28-3)20(11-14)29-4/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,25,26).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid?
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 3.23, 9 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]-6-methoxy-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 53208702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).