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

C20H21FN2O2 — CID 53207040

IUPAC1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
SMILESCCCNCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C20H21FN2O2/c1-2-11-22-12-16-15-8-4-6-10-18(15)23(19(16)20(24)25)13-14-7-3-5-9-17(14)21/h3-10,22H,2,11-13H2,1H3,(H,24,25)
InChIKeyQMKBYQJVDWDEEA-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.03
Rot. Bonds7

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

1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid (PubChem CID 53207040) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
PubChem CID53207040
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
SMILESCCCNCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C20H21FN2O2/c1-2-11-22-12-16-15-8-4-6-10-18(15)23(19(16)20(24)25)13-14-7-3-5-9-17(14)21/h3-10,22H,2,11-13H2,1H3,(H,24,25)
InChIKeyQMKBYQJVDWDEEA-UHFFFAOYSA-N
XLogP4.03
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53207287
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209111
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
CID 143773976
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208497
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207032
3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207064
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-(propylaminomethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid (CID 53207040) is 1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid is CCCNCc1c(C(=O)O)n(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
The InChIKey is QMKBYQJVDWDEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-2-11-22-12-16-15-8-4-6-10-18(15)23(19(16)20(24)25)13-14-7-3-5-9-17(14)21/h3-10,22H,2,11-13H2,1H3,(H,24,25).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 4.03, 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-(propylaminomethyl)indole-2-carboxylic acid is sourced from PubChem (CID 53207040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).