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

C23H26Cl2N2O — CID 90680906

IUPAC8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCCCN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H26Cl2N2O/c1-2-11-26-13-10-23-21(16-26)20-15-18(25)6-9-22(20)27(23)12-3-14-28-19-7-4-17(24)5-8-19/h4-9,15H,2-3,10-14,16H2,1H3
InChIKeyDVWDFRSHGZOILA-UHFFFAOYSA-N
MW417.38 g/mol
LogP6.19
Rot. Bonds7

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

8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 90680906) has the molecular formula C23H26Cl2N2O and a molecular weight of 417.38 g/mol. Its IUPAC name is 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID90680906
Molecular FormulaC23H26Cl2N2O
Molecular Weight417.38 g/mol
Exact Mass416.14
IUPAC Name8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCCCN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H26Cl2N2O/c1-2-11-26-13-10-23-21(16-26)20-15-18(25)6-9-22(20)27(23)12-3-14-28-19-7-4-17(24)5-8-19/h4-9,15H,2-3,10-14,16H2,1H3
InChIKeyDVWDFRSHGZOILA-UHFFFAOYSA-N
XLogP6.19
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 56.19
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-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 90680906) is 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CCCN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1.
What is the InChIKey of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is DVWDFRSHGZOILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O/c1-2-11-26-13-10-23-21(16-26)20-15-18(25)6-9-22(20)27(23)12-3-14-28-19-7-4-17(24)5-8-19/h4-9,15H,2-3,10-14,16H2,1H3.
What are the key properties of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 417.38 g/mol, XLogP of 6.19, 7 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-propyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 90680906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).