9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C22H22ClFN2O2 — CID 143985533

IUPAC9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESFc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CCNCC4)OCCO2)cc1
InChIInChI=1S/C22H22ClFN2O2/c23-16-3-6-20-19(13-16)18-7-9-25-10-8-21(18)26(20)14-22(27-11-12-28-22)15-1-4-17(24)5-2-15/h1-6,13,25H,7-12,14H2
InChIKeyFGGSWTQIFIGJME-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.02
Rot. Bonds3

About 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 143985533) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID143985533
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESFc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CCNCC4)OCCO2)cc1
InChIInChI=1S/C22H22ClFN2O2/c23-16-3-6-20-19(13-16)18-7-9-25-10-8-21(18)26(20)14-22(27-11-12-28-22)15-1-4-17(24)5-2-15/h1-6,13,25H,7-12,14H2
InChIKeyFGGSWTQIFIGJME-UHFFFAOYSA-N
XLogP4.02
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
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 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 143985533) is 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Fc1ccc(C2(Cn3c4c(c5cc(Cl)ccc53)CCNCC4)OCCO2)cc1.
What is the InChIKey of 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is FGGSWTQIFIGJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c23-16-3-6-20-19(13-16)18-7-9-25-10-8-21(18)26(20)14-22(27-11-12-28-22)15-1-4-17(24)5-2-15/h1-6,13,25H,7-12,14H2.
What are the key properties of 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 400.88 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 143985533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).