(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide

C17H21BrN2O — CID 46907564

IUPAC(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide
SMILESBr.CCCCn1c2ccccc2c2cc(CO)nc(C)c21
InChIInChI=1S/C17H20N2O.BrH/c1-3-4-9-19-16-8-6-5-7-14(16)15-10-13(11-20)18-12(2)17(15)19;/h5-8,10,20H,3-4,9,11H2,1-2H3;1H
InChIKeyDIKHBLHYFBDORM-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.37
Rot. Bonds4

About (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide

(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide (PubChem CID 46907564) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide.

Molecular Properties

Compound Name(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide
PubChem CID46907564
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide
SMILESBr.CCCCn1c2ccccc2c2cc(CO)nc(C)c21
InChIInChI=1S/C17H20N2O.BrH/c1-3-4-9-19-16-8-6-5-7-14(16)15-10-13(11-20)18-12(2)17(15)19;/h5-8,10,20H,3-4,9,11H2,1-2H3;1H
InChIKeyDIKHBLHYFBDORM-UHFFFAOYSA-N
XLogP4.37
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide?
The IUPAC name of (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide (CID 46907564) is (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide.
What is the SMILES notation for (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide?
The canonical SMILES for (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide is Br.CCCCn1c2ccccc2c2cc(CO)nc(C)c21.
What is the InChIKey of (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide?
The InChIKey is DIKHBLHYFBDORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.BrH/c1-3-4-9-19-16-8-6-5-7-14(16)15-10-13(11-20)18-12(2)17(15)19;/h5-8,10,20H,3-4,9,11H2,1-2H3;1H.
What are the key properties of (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide?
(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide has a molecular weight of 349.27 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol;hydrobromide is sourced from PubChem (CID 46907564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).