9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide

C16H19BrN2O — CID 46907334

IUPAC9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide
SMILESBr.CCCCn1c2cc(=O)ccc2c2cc[nH]c(C)c21
InChIInChI=1S/C16H18N2O.BrH/c1-3-4-9-18-15-10-12(19)5-6-13(15)14-7-8-17-11(2)16(14)18;/h5-8,10,17H,3-4,9H2,1-2H3;1H
InChIKeyXSUGLNDHWGEBJX-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.17
Rot. Bonds3

About 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide

9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide (PubChem CID 46907334) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide.

Molecular Properties

Compound Name9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide
PubChem CID46907334
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide
SMILESBr.CCCCn1c2cc(=O)ccc2c2cc[nH]c(C)c21
InChIInChI=1S/C16H18N2O.BrH/c1-3-4-9-18-15-10-12(19)5-6-13(15)14-7-8-17-11(2)16(14)18;/h5-8,10,17H,3-4,9H2,1-2H3;1H
InChIKeyXSUGLNDHWGEBJX-UHFFFAOYSA-N
XLogP4.17
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide?
The IUPAC name of 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide (CID 46907334) is 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide.
What is the SMILES notation for 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide?
The canonical SMILES for 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide is Br.CCCCn1c2cc(=O)ccc2c2cc[nH]c(C)c21.
What is the InChIKey of 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide?
The InChIKey is XSUGLNDHWGEBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.BrH/c1-3-4-9-18-15-10-12(19)5-6-13(15)14-7-8-17-11(2)16(14)18;/h5-8,10,17H,3-4,9H2,1-2H3;1H.
What are the key properties of 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide?
9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide has a molecular weight of 335.25 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one;hydrobromide is sourced from PubChem (CID 46907334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).