8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H22ClFN2O2 — CID 50943982

IUPAC8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC2(c3ccccc3F)OCCO2)C1
InChIInChI=1S/C22H22ClFN2O2/c1-25-9-8-21-17(13-25)16-12-15(23)6-7-20(16)26(21)14-22(27-10-11-28-22)18-4-2-3-5-19(18)24/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFEJHAKBEULKUIQ-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.32
Rot. Bonds3

About 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 50943982) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID50943982
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC2(c3ccccc3F)OCCO2)C1
InChIInChI=1S/C22H22ClFN2O2/c1-25-9-8-21-17(13-25)16-12-15(23)6-7-20(16)26(21)14-22(27-10-11-28-22)18-4-2-3-5-19(18)24/h2-7,12H,8-11,13-14H2,1H3
InChIKeyFEJHAKBEULKUIQ-UHFFFAOYSA-N
XLogP4.32
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.32
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 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 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) is 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(Cl)ccc3n2CC2(c3ccccc3F)OCCO2)C1.
What is the InChIKey of 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is FEJHAKBEULKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-25-9-8-21-17(13-25)16-12-15(23)6-7-20(16)26(21)14-22(27-10-11-28-22)18-4-2-3-5-19(18)24/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 400.88 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[[2-(2-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 50943982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).