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

C22H24Cl2N2O — CID 90680905

IUPAC8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCCN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H24Cl2N2O/c1-2-25-12-10-22-20(15-25)19-14-17(24)6-9-21(19)26(22)11-3-13-27-18-7-4-16(23)5-8-18/h4-9,14H,2-3,10-13,15H2,1H3
InChIKeyPHZOYAYLCPLJRR-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.80
Rot. Bonds6

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

8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 90680905) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID90680905
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCCN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H24Cl2N2O/c1-2-25-12-10-22-20(15-25)19-14-17(24)6-9-21(19)26(22)11-3-13-27-18-7-4-16(23)5-8-18/h4-9,14H,2-3,10-13,15H2,1H3
InChIKeyPHZOYAYLCPLJRR-UHFFFAOYSA-N
XLogP5.80
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.80
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-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 90680905) is 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CCN1CCc2c(c3cc(Cl)ccc3n2CCCOc2ccc(Cl)cc2)C1.
What is the InChIKey of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is PHZOYAYLCPLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-2-25-12-10-22-20(15-25)19-14-17(24)6-9-21(19)26(22)11-3-13-27-18-7-4-16(23)5-8-18/h4-9,14H,2-3,10-13,15H2,1H3.
What are the key properties of 8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-5-[3-(4-chlorophenoxy)propyl]-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 403.35 g/mol, XLogP of 5.80, 6 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-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 90680905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).