9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

C21H23ClN2O — CID 155537477

IUPAC9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1
InChIInChI=1S/C21H23ClN2O/c1-15-3-8-20-19(13-15)18-9-10-23-14-21(18)24(20)11-2-12-25-17-6-4-16(22)5-7-17/h3-8,13,23H,2,9-12,14H2,1H3
InChIKeyOYBQOKPYSPQQST-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.72
Rot. Bonds5

About 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 155537477) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID155537477
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1
InChIInChI=1S/C21H23ClN2O/c1-15-3-8-20-19(13-15)18-9-10-23-14-21(18)24(20)11-2-12-25-17-6-4-16(22)5-7-17/h3-8,13,23H,2,9-12,14H2,1H3
InChIKeyOYBQOKPYSPQQST-UHFFFAOYSA-N
XLogP4.72
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.72
H-Bond Donors ≤ 51
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 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 155537477) is 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is Cc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CNCC1.
What is the InChIKey of 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is OYBQOKPYSPQQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-15-3-8-20-19(13-15)18-9-10-23-14-21(18)24(20)11-2-12-25-17-6-4-16(22)5-7-17/h3-8,13,23H,2,9-12,14H2,1H3.
What are the key properties of 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 354.88 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-chlorophenoxy)propyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155537477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).