1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid

C27H28N2O4 — CID 53208843

IUPAC1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
SMILESCOc1cccc(CNCc2c(C(=O)O)n(Cc3ccccc3)c3cc(C)ccc23)c1OC
InChIInChI=1S/C27H28N2O4/c1-18-12-13-21-22(16-28-15-20-10-7-11-24(32-2)26(20)33-3)25(27(30)31)29(23(21)14-18)17-19-8-5-4-6-9-19/h4-14,28H,15-17H2,1-3H3,(H,30,31)
InChIKeyBZXMTMIDHBZMKW-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.00
Rot. Bonds9

About 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid

1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid (PubChem CID 53208843) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
PubChem CID53208843
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
SMILESCOc1cccc(CNCc2c(C(=O)O)n(Cc3ccccc3)c3cc(C)ccc23)c1OC
InChIInChI=1S/C27H28N2O4/c1-18-12-13-21-22(16-28-15-20-10-7-11-24(32-2)26(20)33-3)25(27(30)31)29(23(21)14-18)17-19-8-5-4-6-9-19/h4-14,28H,15-17H2,1-3H3,(H,30,31)
InChIKeyBZXMTMIDHBZMKW-UHFFFAOYSA-N
XLogP5.00
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209243
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209104
3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208799
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
CID 53208829
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209057
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid (CID 53208843) is 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid is COc1cccc(CNCc2c(C(=O)O)n(Cc3ccccc3)c3cc(C)ccc23)c1OC.
What is the InChIKey of 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
The InChIKey is BZXMTMIDHBZMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-18-12-13-21-22(16-28-15-20-10-7-11-24(32-2)26(20)33-3)25(27(30)31)29(23(21)14-18)17-19-8-5-4-6-9-19/h4-14,28H,15-17H2,1-3H3,(H,30,31).
What are the key properties of 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid?
1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53208843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).