1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid

C25H23FN2O2 — CID 53207287

IUPAC1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
SMILESCC(NCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H23FN2O2/c1-17(18-9-3-2-4-10-18)27-15-21-20-12-6-8-14-23(20)28(24(21)25(29)30)16-19-11-5-7-13-22(19)26/h2-14,17,27H,15-16H2,1H3,(H,29,30)
InChIKeyWSVHNUJKRRIXAL-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.38
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid

1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid (PubChem CID 53207287) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
PubChem CID53207287
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
SMILESCC(NCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H23FN2O2/c1-17(18-9-3-2-4-10-18)27-15-21-20-12-6-8-14-23(20)28(24(21)25(29)30)16-19-11-5-7-13-22(19)26/h2-14,17,27H,15-16H2,1H3,(H,29,30)
InChIKeyWSVHNUJKRRIXAL-UHFFFAOYSA-N
XLogP5.38
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.38
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

1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53207194
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
1-benzyl-3-[(4-phenylbutan-2-ylamino)methyl]indole-2-carboxylic acid
CID 53207172
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
CID 143773976
N-[(2-fluorophenyl)methyl]-2-(1-phenylethylamino)acetamide
CID 78695034
5-fluoro-1-(naphthalen-1-ylmethyl)-3-[(propan-2-yloxycarbonylamino)methyl]indole-2-carboxylic acid
CID 58900233
3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207148
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208497
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891358
3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900234
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209111
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid (CID 53207287) is 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid is CC(NCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12)c1ccccc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is WSVHNUJKRRIXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-17(18-9-3-2-4-10-18)27-15-21-20-12-6-8-14-23(20)28(24(21)25(29)30)16-19-11-5-7-13-22(19)26/h2-14,17,27H,15-16H2,1H3,(H,29,30).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).