9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride

C21H22ClFN2O2 — CID 118096947

IUPAC9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
SMILESCC1(C)c2c(n(Cc3ccc(F)cc3)c3ccccc23)CNC1C(=O)O.Cl
InChIInChI=1S/C21H21FN2O2.ClH/c1-21(2)18-15-5-3-4-6-16(15)24(12-13-7-9-14(22)10-8-13)17(18)11-23-19(21)20(25)26;/h3-10,19,23H,11-12H2,1-2H3,(H,25,26);1H
InChIKeyQVFKHRWWLNLVEW-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.08
Rot. Bonds3

About 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride

9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride (PubChem CID 118096947) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
PubChem CID118096947
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
SMILESCC1(C)c2c(n(Cc3ccc(F)cc3)c3ccccc23)CNC1C(=O)O.Cl
InChIInChI=1S/C21H21FN2O2.ClH/c1-21(2)18-15-5-3-4-6-16(15)24(12-13-7-9-14(22)10-8-13)17(18)11-23-19(21)20(25)26;/h3-10,19,23H,11-12H2,1-2H3,(H,25,26);1H
InChIKeyQVFKHRWWLNLVEW-UHFFFAOYSA-N
XLogP4.08
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride (CID 118096947) is 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride is CC1(C)c2c(n(Cc3ccc(F)cc3)c3ccccc23)CNC1C(=O)O.Cl.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?
The InChIKey is QVFKHRWWLNLVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2.ClH/c1-21(2)18-15-5-3-4-6-16(15)24(12-13-7-9-14(22)10-8-13)17(18)11-23-19(21)20(25)26;/h3-10,19,23H,11-12H2,1-2H3,(H,25,26);1H.
What are the key properties of 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride?
9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride has a molecular weight of 388.87 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 118096947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).