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

C30H34N2O5 — CID 53209104

IUPAC6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
SMILESCOc1ccc(CCNCc2c(C(=O)O)n(Cc3ccccc3C)c3cc(C)ccc23)c(OC)c1OC
InChIInChI=1S/C30H34N2O5/c1-19-10-12-23-24(17-31-15-14-21-11-13-26(35-3)29(37-5)28(21)36-4)27(30(33)34)32(25(23)16-19)18-22-9-7-6-8-20(22)2/h6-13,16,31H,14-15,17-18H2,1-5H3,(H,33,34)
InChIKeyUSOOCXOAIZTGEN-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.36
Rot. Bonds11

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

6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid (PubChem CID 53209104) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
PubChem CID53209104
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
SMILESCOc1ccc(CCNCc2c(C(=O)O)n(Cc3ccccc3C)c3cc(C)ccc23)c(OC)c1OC
InChIInChI=1S/C30H34N2O5/c1-19-10-12-23-24(17-31-15-14-21-11-13-26(35-3)29(37-5)28(21)36-4)27(30(33)34)32(25(23)16-19)18-22-9-7-6-8-20(22)2/h6-13,16,31H,14-15,17-18H2,1-5H3,(H,33,34)
InChIKeyUSOOCXOAIZTGEN-UHFFFAOYSA-N
XLogP5.36
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.36
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-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891552
1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208843
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208792
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209243
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209111
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016
3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207064

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid (CID 53209104) is 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid is COc1ccc(CCNCc2c(C(=O)O)n(Cc3ccccc3C)c3cc(C)ccc23)c(OC)c1OC.
What is the InChIKey of 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid?
The InChIKey is USOOCXOAIZTGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-19-10-12-23-24(17-31-15-14-21-11-13-26(35-3)29(37-5)28(21)36-4)27(30(33)34)32(25(23)16-19)18-22-9-7-6-8-20(22)2/h6-13,16,31H,14-15,17-18H2,1-5H3,(H,33,34).
What are the key properties of 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid?
6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid has a molecular weight of 502.61 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53209104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).