8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H22Cl2N2O — CID 90680902

IUPAC8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22Cl2N2O/c1-24-11-9-21-19(14-24)18-13-16(23)5-8-20(18)25(21)10-2-12-26-17-6-3-15(22)4-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyYBBJFDGDXMUIMS-UHFFFAOYSA-N
MW389.33 g/mol
LogP5.41
Rot. Bonds5

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

8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 90680902) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID90680902
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22Cl2N2O/c1-24-11-9-21-19(14-24)18-13-16(23)5-8-20(18)25(21)10-2-12-26-17-6-3-15(22)4-7-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyYBBJFDGDXMUIMS-UHFFFAOYSA-N
XLogP5.41
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 90680902) is 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1.
What is the InChIKey of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is YBBJFDGDXMUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-24-11-9-21-19(14-24)18-13-16(23)5-8-20(18)25(21)10-2-12-26-17-6-3-15(22)4-7-17/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 389.33 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 90680902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).