3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid

C25H20ClFN2O4 — CID 53207321

About 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 53207321) has the molecular formula C25H20ClFN2O4 and a molecular weight of 466.90 g/mol. Its IUPAC name is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid
• PubChem CID: 53207321
• Molecular Formula: C25H20ClFN2O4
• Molecular Weight: 466.90 g/mol
• Exact Mass: 466.11
• IUPAC Name: 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid
• SMILES: O=C(O)c1c(CNCc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C25H20ClFN2O4/c26-20-10-17(27)7-6-16(20)13-29-21-4-2-1-3-18(21)19(24(29)25(30)31)12-28-11-15-5-8-22-23(9-15)33-14-32-22/h1-10,28H,11-14H2,(H,30,31)
• InChIKey: YJFHNKAPLPUGAJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.90
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid?

The IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid (CID 53207321) is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1c(CNCc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc(F)cc1Cl.

What is the InChIKey of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid?

The InChIKey is YJFHNKAPLPUGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O4/c26-20-10-17(27)7-6-16(20)13-29-21-4-2-1-3-18(21)19(24(29)25(30)31)12-28-11-15-5-8-22-23(9-15)33-14-32-22/h1-10,28H,11-14H2,(H,30,31).

What are the key properties of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid?

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 466.90 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).