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

C25H23ClN2O3 — CID 53207253

IUPAC1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCOc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H23ClN2O3/c1-31-20-12-8-17(9-13-20)14-27-15-22-21-4-2-3-5-23(21)28(24(22)25(29)30)16-18-6-10-19(26)11-7-18/h2-13,27H,14-16H2,1H3,(H,29,30)
InChIKeyBHHBOSJYIATORD-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.34
Rot. Bonds8

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

1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid (PubChem CID 53207253) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
PubChem CID53207253
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCOc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H23ClN2O3/c1-31-20-12-8-17(9-13-20)14-27-15-22-21-4-2-3-5-23(21)28(24(22)25(29)30)16-18-6-10-19(26)11-7-18/h2-13,27H,14-16H2,1H3,(H,29,30)
InChIKeyBHHBOSJYIATORD-UHFFFAOYSA-N
XLogP5.34
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid
CID 53207354
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
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
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid (CID 53207253) is 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid is COc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The InChIKey is BHHBOSJYIATORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-31-20-12-8-17(9-13-20)14-27-15-22-21-4-2-3-5-23(21)28(24(22)25(29)30)16-18-6-10-19(26)11-7-18/h2-13,27H,14-16H2,1H3,(H,29,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid has a molecular weight of 434.92 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).