1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid

C25H22ClFN2O2 — CID 53208960

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(F)cc3Cl)c3ccccc23)c1
InChIInChI=1S/C25H22ClFN2O2/c1-16-5-4-6-17(11-16)13-28-14-21-20-7-2-3-8-23(20)29(24(21)25(30)31)15-18-9-10-19(27)12-22(18)26/h2-12,28H,13-15H2,1H3,(H,30,31)
InChIKeyGPXAXOTWULCDHD-UHFFFAOYSA-N
MW436.91 g/mol
LogP5.78
Rot. Bonds7

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid

1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid (PubChem CID 53208960) has the molecular formula C25H22ClFN2O2 and a molecular weight of 436.91 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
PubChem CID53208960
Molecular FormulaC25H22ClFN2O2
Molecular Weight436.91 g/mol
Exact Mass436.14
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(F)cc3Cl)c3ccccc23)c1
InChIInChI=1S/C25H22ClFN2O2/c1-16-5-4-6-17(11-16)13-28-14-21-20-7-2-3-8-23(20)29(24(21)25(30)31)15-18-9-10-19(27)12-22(18)26/h2-12,28H,13-15H2,1H3,(H,30,31)
InChIKeyGPXAXOTWULCDHD-UHFFFAOYSA-N
XLogP5.78
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid
CID 53207321
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209243
1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208511
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid (CID 53208960) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid is Cc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(F)cc3Cl)c3ccccc23)c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The InChIKey is GPXAXOTWULCDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O2/c1-16-5-4-6-17(11-16)13-28-14-21-20-7-2-3-8-23(20)29(24(21)25(30)31)15-18-9-10-19(27)12-22(18)26/h2-12,28H,13-15H2,1H3,(H,30,31).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid has a molecular weight of 436.91 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).