N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide

C17H22N4O2S — CID 54575716

IUPACN-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide
SMILESCc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCCN)c12
InChIInChI=1S/C17H22N4O2S/c1-12-17-15(7-9-19-12)14-6-5-13(20-24(2,22)23)11-16(14)21(17)10-4-3-8-18/h5-7,9,11,20H,3-4,8,10,18H2,1-2H3
InChIKeyRIYODNJHOSJJLJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.61
Rot. Bonds6

About N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide

N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide (PubChem CID 54575716) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide
PubChem CID54575716
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide
SMILESCc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCCN)c12
InChIInChI=1S/C17H22N4O2S/c1-12-17-15(7-9-19-12)14-6-5-13(20-24(2,22)23)11-16(14)21(17)10-4-3-8-18/h5-7,9,11,20H,3-4,8,10,18H2,1-2H3
InChIKeyRIYODNJHOSJJLJ-UHFFFAOYSA-N
XLogP2.61
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide?
The IUPAC name of N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide (CID 54575716) is N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide.
What is the SMILES notation for N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide?
The canonical SMILES for N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide is Cc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCCN)c12.
What is the InChIKey of N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide?
The InChIKey is RIYODNJHOSJJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-17-15(7-9-19-12)14-6-5-13(20-24(2,22)23)11-16(14)21(17)10-4-3-8-18/h5-7,9,11,20H,3-4,8,10,18H2,1-2H3.
What are the key properties of N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide?
N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide has a molecular weight of 346.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide is sourced from PubChem (CID 54575716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).