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

C25H23FN2O2 — CID 53208962

IUPAC3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(F)c3)c3ccccc32)cc1
InChIInChI=1S/C25H23FN2O2/c1-17-9-11-18(12-10-17)16-28-23-8-3-2-7-21(23)22(24(28)25(29)30)15-27-14-19-5-4-6-20(26)13-19/h2-13,27H,14-16H2,1H3,(H,29,30)
InChIKeyXCRIGSPZCOMHSU-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.13
Rot. Bonds7

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

3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53208962) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID53208962
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(F)c3)c3ccccc32)cc1
InChIInChI=1S/C25H23FN2O2/c1-17-9-11-18(12-10-17)16-28-23-8-3-2-7-21(23)22(24(28)25(29)30)15-27-14-19-5-4-6-20(26)13-19/h2-13,27H,14-16H2,1H3,(H,29,30)
InChIKeyXCRIGSPZCOMHSU-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
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-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208960
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 53208412
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207363
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (CID 53208962) is 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(F)c3)c3ccccc32)cc1.
What is the InChIKey of 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is XCRIGSPZCOMHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-17-9-11-18(12-10-17)16-28-23-8-3-2-7-21(23)22(24(28)25(29)30)15-27-14-19-5-4-6-20(26)13-19/h2-13,27H,14-16H2,1H3,(H,29,30).
What are the key properties of 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).