4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride

C24H22Cl2FN3O — CID 68656884

IUPAC4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride
SMILESCN1CCc2c(c3ccc(-n4ccc(-c5ccc(Cl)cc5F)cc4=O)cc3n2C)C1.Cl
InChIInChI=1S/C24H21ClFN3O.ClH/c1-27-9-8-22-20(14-27)19-6-4-17(13-23(19)28(22)2)29-10-7-15(11-24(29)30)18-5-3-16(25)12-21(18)26;/h3-7,10-13H,8-9,14H2,1-2H3;1H
InChIKeyLDRLGRRVWLYSSU-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.20
Rot. Bonds2

About 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride

4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride (PubChem CID 68656884) has the molecular formula C24H22Cl2FN3O and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride
PubChem CID68656884
Molecular FormulaC24H22Cl2FN3O
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride
SMILESCN1CCc2c(c3ccc(-n4ccc(-c5ccc(Cl)cc5F)cc4=O)cc3n2C)C1.Cl
InChIInChI=1S/C24H21ClFN3O.ClH/c1-27-9-8-22-20(14-27)19-6-4-17(13-23(19)28(22)2)29-10-7-15(11-24(29)30)18-5-3-16(25)12-21(18)26;/h3-7,10-13H,8-9,14H2,1-2H3;1H
InChIKeyLDRLGRRVWLYSSU-UHFFFAOYSA-N
XLogP5.20
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride (CID 68656884) is 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride is CN1CCc2c(c3ccc(-n4ccc(-c5ccc(Cl)cc5F)cc4=O)cc3n2C)C1.Cl.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride?
The InChIKey is LDRLGRRVWLYSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O.ClH/c1-27-9-8-22-20(14-27)19-6-4-17(13-23(19)28(22)2)29-10-7-15(11-24(29)30)18-5-3-16(25)12-21(18)26;/h3-7,10-13H,8-9,14H2,1-2H3;1H.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride?
4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride has a molecular weight of 458.36 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 68656884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).