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

C25H23FN2O2 — CID 53208416

IUPAC1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCc1ccccc1CNCc1c(C(=O)O)n(Cc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C25H23FN2O2/c1-17-7-2-3-9-19(17)14-27-15-22-21-11-4-5-12-23(21)28(24(22)25(29)30)16-18-8-6-10-20(26)13-18/h2-13,27H,14-16H2,1H3,(H,29,30)
InChIKeyHSMFTSAWPLTCDX-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.13
Rot. Bonds7

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

1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid (PubChem CID 53208416) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
PubChem CID53208416
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCc1ccccc1CNCc1c(C(=O)O)n(Cc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C25H23FN2O2/c1-17-7-2-3-9-19(17)14-27-15-22-21-11-4-5-12-23(21)28(24(22)25(29)30)16-18-8-6-10-20(26)13-18/h2-13,27H,14-16H2,1H3,(H,29,30)
InChIKeyHSMFTSAWPLTCDX-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

3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-[(3-fluorophenyl)methyl]-3-[(furan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 53208412
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
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-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208960
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209057
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207148
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209054

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid (CID 53208416) is 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid is Cc1ccccc1CNCc1c(C(=O)O)n(Cc2cccc(F)c2)c2ccccc12.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The InChIKey is HSMFTSAWPLTCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-17-7-2-3-9-19(17)14-27-15-22-21-11-4-5-12-23(21)28(24(22)25(29)30)16-18-8-6-10-20(26)13-18/h2-13,27H,14-16H2,1H3,(H,29,30).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]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 1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).