3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

C26H25ClN2O3 — CID 53208431

IUPAC3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(Cc3ccccc3C)c2c1
InChIInChI=1S/C26H25ClN2O3/c1-17-6-3-4-8-19(17)16-29-24-13-21(32-2)10-11-22(24)23(25(29)26(30)31)15-28-14-18-7-5-9-20(27)12-18/h3-13,28H,14-16H2,1-2H3,(H,30,31)
InChIKeyMYKMUFVBSQOBKW-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.65
Rot. Bonds8

About 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53208431) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID53208431
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(Cc3ccccc3C)c2c1
InChIInChI=1S/C26H25ClN2O3/c1-17-6-3-4-8-19(17)16-29-24-13-21(32-2)10-11-22(24)23(25(29)26(30)31)15-28-14-18-7-5-9-20(27)12-18/h3-13,28H,14-16H2,1-2H3,(H,30,31)
InChIKeyMYKMUFVBSQOBKW-UHFFFAOYSA-N
XLogP5.65
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.65
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-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
CID 53208695
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208504
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520
1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208511

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (CID 53208431) is 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is COc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(Cc3ccccc3C)c2c1.
What is the InChIKey of 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is MYKMUFVBSQOBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-17-6-3-4-8-19(17)16-29-24-13-21(32-2)10-11-22(24)23(25(29)26(30)31)15-28-14-18-7-5-9-20(27)12-18/h3-13,28H,14-16H2,1-2H3,(H,30,31).
What are the key properties of 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 448.95 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).