1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol

C22H22ClF3N2O — CID 71141011

IUPAC1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)(c2ccc(F)cc2)C(C)(F)F)C1
InChIInChI=1S/C22H22ClF3N2O/c1-21(25,26)22(29,14-3-6-16(24)7-4-14)13-28-19-8-5-15(23)11-17(19)18-12-27(2)10-9-20(18)28/h3-8,11,29H,9-10,12-13H2,1-2H3
InChIKeyKEDGGKYICZJDTO-UHFFFAOYSA-N
MW422.88 g/mol
LogP4.96
Rot. Bonds4

About 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol

1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol (PubChem CID 71141011) has the molecular formula C22H22ClF3N2O and a molecular weight of 422.88 g/mol. Its IUPAC name is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol
PubChem CID71141011
Molecular FormulaC22H22ClF3N2O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)(c2ccc(F)cc2)C(C)(F)F)C1
InChIInChI=1S/C22H22ClF3N2O/c1-21(25,26)22(29,14-3-6-16(24)7-4-14)13-28-19-8-5-15(23)11-17(19)18-12-27(2)10-9-20(18)28/h3-8,11,29H,9-10,12-13H2,1-2H3
InChIKeyKEDGGKYICZJDTO-UHFFFAOYSA-N
XLogP4.96
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 54.96
H-Bond Donors ≤ 51
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 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol?
The IUPAC name of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol (CID 71141011) is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol.
What is the SMILES notation for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol?
The canonical SMILES for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol is CN1CCc2c(c3cc(Cl)ccc3n2CC(O)(c2ccc(F)cc2)C(C)(F)F)C1.
What is the InChIKey of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol?
The InChIKey is KEDGGKYICZJDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O/c1-21(25,26)22(29,14-3-6-16(24)7-4-14)13-28-19-8-5-15(23)11-17(19)18-12-27(2)10-9-20(18)28/h3-8,11,29H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol?
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol has a molecular weight of 422.88 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol is sourced from PubChem (CID 71141011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).