8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole

C20H28BrN3 — CID 51030378

IUPAC8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCC1Cc2c(c3cc(Br)ccc3n2CCC2CCNCC2)C(C)N1
InChIInChI=1S/C20H28BrN3/c1-13-11-19-20(14(2)23-13)17-12-16(21)3-4-18(17)24(19)10-7-15-5-8-22-9-6-15/h3-4,12-15,22-23H,5-11H2,1-2H3
InChIKeyIJAFBTUCYGNRDB-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.39
Rot. Bonds3

About 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole

8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 51030378) has the molecular formula C20H28BrN3 and a molecular weight of 390.37 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID51030378
Molecular FormulaC20H28BrN3
Molecular Weight390.37 g/mol
Exact Mass389.15
IUPAC Name8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCC1Cc2c(c3cc(Br)ccc3n2CCC2CCNCC2)C(C)N1
InChIInChI=1S/C20H28BrN3/c1-13-11-19-20(14(2)23-13)17-12-16(21)3-4-18(17)24(19)10-7-15-5-8-22-9-6-15/h3-4,12-15,22-23H,5-11H2,1-2H3
InChIKeyIJAFBTUCYGNRDB-UHFFFAOYSA-N
XLogP4.39
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 51030378) is 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole is CC1Cc2c(c3cc(Br)ccc3n2CCC2CCNCC2)C(C)N1.
What is the InChIKey of 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is IJAFBTUCYGNRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3/c1-13-11-19-20(14(2)23-13)17-12-16(21)3-4-18(17)24(19)10-7-15-5-8-22-9-6-15/h3-4,12-15,22-23H,5-11H2,1-2H3.
What are the key properties of 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 390.37 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 51030378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).