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

C24H24ClF3N2O — CID 143798803

IUPAC1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)hex-5-en-2-ol
SMILESC=CCC(F)(F)C(O)(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccc(F)cc1
InChIInChI=1S/C24H24ClF3N2O/c1-3-11-24(27,28)23(31,16-4-7-18(26)8-5-16)15-30-21-9-6-17(25)13-19(21)20-14-29(2)12-10-22(20)30/h3-9,13,31H,1,10-12,14-15H2,2H3
InChIKeyDXNCZYWQDNJAMO-UHFFFAOYSA-N
MW448.92 g/mol
LogP5.52
Rot. Bonds6

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

1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)hex-5-en-2-ol (PubChem CID 143798803) has the molecular formula C24H24ClF3N2O and a molecular weight of 448.92 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)hex-5-en-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)hex-5-en-2-ol
PubChem CID143798803
Molecular FormulaC24H24ClF3N2O
Molecular Weight448.92 g/mol
Exact Mass448.15
IUPAC Name1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)hex-5-en-2-ol
SMILESC=CCC(F)(F)C(O)(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccc(F)cc1
InChIInChI=1S/C24H24ClF3N2O/c1-3-11-24(27,28)23(31,16-4-7-18(26)8-5-16)15-30-21-9-6-17(25)13-19(21)20-14-29(2)12-10-22(20)30/h3-9,13,31H,1,10-12,14-15H2,2H3
InChIKeyDXNCZYWQDNJAMO-UHFFFAOYSA-N
XLogP5.52
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)hex-5-en-2-ol with MolForge

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Related Compounds

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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)hex-5-en-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)hex-5-en-2-ol (CID 143798803) is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)hex-5-en-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)hex-5-en-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)hex-5-en-2-ol is C=CCC(F)(F)C(O)(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccc(F)cc1.
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)hex-5-en-2-ol?
The InChIKey is DXNCZYWQDNJAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O/c1-3-11-24(27,28)23(31,16-4-7-18(26)8-5-16)15-30-21-9-6-17(25)13-19(21)20-14-29(2)12-10-22(20)30/h3-9,13,31H,1,10-12,14-15H2,2H3.
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)hex-5-en-2-ol?
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3,3-difluoro-2-(4-fluorophenyl)hex-5-en-2-ol has a molecular weight of 448.92 g/mol, XLogP of 5.52, 6 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)hex-5-en-2-ol is sourced from PubChem (CID 143798803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).