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

C19H26BrN3 — CID 51029653

IUPAC8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCC1NCCc2c1c1cc(Br)ccc1n2CCC1CCCCN1
InChIInChI=1S/C19H26BrN3/c1-13-19-16-12-14(20)5-6-17(16)23(18(19)7-10-21-13)11-8-15-4-2-3-9-22-15/h5-6,12-13,15,21-22H,2-4,7-11H2,1H3
InChIKeyLLQWZEWEJPFKCJ-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.14
Rot. Bonds3

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

8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 51029653) has the molecular formula C19H26BrN3 and a molecular weight of 376.34 g/mol. Its IUPAC name is 8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID51029653
Molecular FormulaC19H26BrN3
Molecular Weight376.34 g/mol
Exact Mass375.13
IUPAC Name8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCC1NCCc2c1c1cc(Br)ccc1n2CCC1CCCCN1
InChIInChI=1S/C19H26BrN3/c1-13-19-16-12-14(20)5-6-17(16)23(18(19)7-10-21-13)11-8-15-4-2-3-9-22-15/h5-6,12-13,15,21-22H,2-4,7-11H2,1H3
InChIKeyLLQWZEWEJPFKCJ-UHFFFAOYSA-N
XLogP4.14
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.14
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-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 51029653) is 8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole is CC1NCCc2c1c1cc(Br)ccc1n2CCC1CCCCN1.
What is the InChIKey of 8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is LLQWZEWEJPFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3/c1-13-19-16-12-14(20)5-6-17(16)23(18(19)7-10-21-13)11-8-15-4-2-3-9-22-15/h5-6,12-13,15,21-22H,2-4,7-11H2,1H3.
What are the key properties of 8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 376.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-5-(2-piperidin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 51029653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).