3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

C27H27FN2O5 — CID 53208497

IUPAC3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc(OC)c(CNCc2c(C(=O)O)n(Cc3ccccc3F)c3cc(OC)ccc23)c1
InChIInChI=1S/C27H27FN2O5/c1-33-19-9-11-25(35-3)18(12-19)14-29-15-22-21-10-8-20(34-2)13-24(21)30(26(22)27(31)32)16-17-6-4-5-7-23(17)28/h4-13,29H,14-16H2,1-3H3,(H,31,32)
InChIKeyXZDFHOQDBJIQTH-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.84
Rot. Bonds10

About 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (PubChem CID 53208497) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
PubChem CID53208497
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc(OC)c(CNCc2c(C(=O)O)n(Cc3ccccc3F)c3cc(OC)ccc23)c1
InChIInChI=1S/C27H27FN2O5/c1-33-19-9-11-25(35-3)18(12-19)14-29-15-22-21-10-8-20(34-2)13-24(21)30(26(22)27(31)32)16-17-6-4-5-7-23(17)28/h4-13,29H,14-16H2,1-3H3,(H,31,32)
InChIKeyXZDFHOQDBJIQTH-UHFFFAOYSA-N
XLogP4.84
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208504
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 53208481
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209057
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209243
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208431
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (CID 53208497) is 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is COc1ccc(OC)c(CNCc2c(C(=O)O)n(Cc3ccccc3F)c3cc(OC)ccc23)c1.
What is the InChIKey of 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The InChIKey is XZDFHOQDBJIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-33-19-9-11-25(35-3)18(12-19)14-29-15-22-21-10-8-20(34-2)13-24(21)30(26(22)27(31)32)16-17-6-4-5-7-23(17)28/h4-13,29H,14-16H2,1-3H3,(H,31,32).
What are the key properties of 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 53208497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).