1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid

C26H26N2O4 — CID 53208370

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C26H26N2O4/c1-31-20-12-10-18(11-13-20)17-28-24-9-4-3-8-22(24)23(25(28)26(29)30)16-27-15-19-6-5-7-21(14-19)32-2/h3-14,27H,15-17H2,1-2H3,(H,29,30)
InChIKeyVWPAZXNIUZCWNY-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.69
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid

1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid (PubChem CID 53208370) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
PubChem CID53208370
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C26H26N2O4/c1-31-20-12-10-18(11-13-20)17-28-24-9-4-3-8-22(24)23(25(28)26(29)30)16-27-15-19-6-5-7-21(14-19)32-2/h3-14,27H,15-17H2,1-2H3,(H,29,30)
InChIKeyVWPAZXNIUZCWNY-UHFFFAOYSA-N
XLogP4.69
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.69
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

1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207363
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208431
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid (CID 53208370) is 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The InChIKey is VWPAZXNIUZCWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-20-12-10-18(11-13-20)17-28-24-9-4-3-8-22(24)23(25(28)26(29)30)16-27-15-19-6-5-7-21(14-19)32-2/h3-14,27H,15-17H2,1-2H3,(H,29,30).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid has a molecular weight of 430.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).