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

C24H24N2O4 — CID 53208575

IUPAC3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3ccco3)c(C(=O)O)n(Cc3ccc(C)cc3)c2c1
InChIInChI=1S/C24H24N2O4/c1-16-5-7-17(8-6-16)15-26-22-12-18(29-2)9-10-20(22)21(23(26)24(27)28)14-25-13-19-4-3-11-30-19/h3-12,25H,13-15H2,1-2H3,(H,27,28)
InChIKeyYMGRKROWKIOFSF-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.59
Rot. Bonds8

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

3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53208575) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID53208575
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3ccco3)c(C(=O)O)n(Cc3ccc(C)cc3)c2c1
InChIInChI=1S/C24H24N2O4/c1-16-5-7-17(8-6-16)15-26-22-12-18(29-2)9-10-20(22)21(23(26)24(27)28)14-25-13-19-4-3-11-30-19/h3-12,25H,13-15H2,1-2H3,(H,27,28)
InChIKeyYMGRKROWKIOFSF-UHFFFAOYSA-N
XLogP4.59
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.59
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

3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957858
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208511
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 53208412

Frequently Asked Questions

What is the IUPAC name of 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (CID 53208575) is 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is COc1ccc2c(CNCc3ccco3)c(C(=O)O)n(Cc3ccc(C)cc3)c2c1.
What is the InChIKey of 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is YMGRKROWKIOFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-16-5-7-17(8-6-16)15-26-22-12-18(29-2)9-10-20(22)21(23(26)24(27)28)14-25-13-19-4-3-11-30-19/h3-12,25H,13-15H2,1-2H3,(H,27,28).
What are the key properties of 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).