2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol

C20H18ClFN2O — CID 87469443

IUPAC2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)C2=C=C=C(F)C=C2)C1
InChIInChI=1S/C20H18ClFN2O/c1-23-9-8-19-17(11-23)16-10-14(21)4-7-18(16)24(19)12-20(25)13-2-5-15(22)6-3-13/h2,4-5,7,10,20,25H,8-9,11-12H2,1H3
InChIKeyRLCYNBJKKYHURX-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.75
Rot. Bonds3

About 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol

2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol (PubChem CID 87469443) has the molecular formula C20H18ClFN2O and a molecular weight of 356.83 g/mol. Its IUPAC name is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol.

Molecular Properties

Compound Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol
PubChem CID87469443
Molecular FormulaC20H18ClFN2O
Molecular Weight356.83 g/mol
Exact Mass356.11
IUPAC Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)C2=C=C=C(F)C=C2)C1
InChIInChI=1S/C20H18ClFN2O/c1-23-9-8-19-17(11-23)16-10-14(21)4-7-18(16)24(19)12-20(25)13-2-5-15(22)6-3-13/h2,4-5,7,10,20,25H,8-9,11-12H2,1H3
InChIKeyRLCYNBJKKYHURX-UHFFFAOYSA-N
XLogP3.75
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol with MolForge

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Related Compounds

2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-(2-fluorophenyl)ethanol;methane
CID 161327447
4-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-(trifluoromethyl)benzaldehyde
CID 126486158
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol
CID 59368152
3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanenitrile
CID 68595185
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-ylethanol
CID 59368236
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol
CID 59455121
8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 50943982
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol
CID 59368446
8-chloro-5-[2-(2,4-dichlorophenyl)-2-methylpropyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 147941472
1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324410
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-morpholin-4-ylpropan-2-one
CID 90887102
ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate
CID 50942884

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol?
The IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol (CID 87469443) is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol.
What is the SMILES notation for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol?
The canonical SMILES for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol is CN1CCc2c(c3cc(Cl)ccc3n2CC(O)C2=C=C=C(F)C=C2)C1.
What is the InChIKey of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol?
The InChIKey is RLCYNBJKKYHURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O/c1-23-9-8-19-17(11-23)16-10-14(21)4-7-18(16)24(19)12-20(25)13-2-5-15(22)6-3-13/h2,4-5,7,10,20,25H,8-9,11-12H2,1H3.
What are the key properties of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol?
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol has a molecular weight of 356.83 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)ethanol is sourced from PubChem (CID 87469443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).