3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride

C21H18ClFN2O2 — CID 68579781

IUPAC3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
SMILESCl.NCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12
InChIInChI=1S/C21H17FN2O2.ClH/c22-15-8-9-19-17(10-15)18(11-23)20(21(25)26)24(19)12-14-6-3-5-13-4-1-2-7-16(13)14;/h1-10H,11-12,23H2,(H,25,26);1H
InChIKeyIHEVTTAJKURTIS-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.56
Rot. Bonds4

About 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride

3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride (PubChem CID 68579781) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
PubChem CID68579781
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Name3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
SMILESCl.NCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12
InChIInChI=1S/C21H17FN2O2.ClH/c22-15-8-9-19-17(10-15)18(11-23)20(21(25)26)24(19)12-14-6-3-5-13-4-1-2-7-16(13)14;/h1-10H,11-12,23H2,(H,25,26);1H
InChIKeyIHEVTTAJKURTIS-UHFFFAOYSA-N
XLogP4.56
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride (CID 68579781) is 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride is Cl.NCc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccc(F)cc12.
What is the InChIKey of 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride?
The InChIKey is IHEVTTAJKURTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2.ClH/c22-15-8-9-19-17(10-15)18(11-23)20(21(25)26)24(19)12-14-6-3-5-13-4-1-2-7-16(13)14;/h1-10H,11-12,23H2,(H,25,26);1H.
What are the key properties of 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride?
3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride has a molecular weight of 384.84 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 68579781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).