1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate

C14H15N3O2 — CID 135471172

IUPAC1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate
SMILESCC(=O)[O-].Cc1[nH+]c(N)cc2[nH]c3ccccc3c12
InChIInChI=1S/C12H11N3.C2H4O2/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7;1-2(3)4/h2-6,15H,1H3,(H2,13,14);1H3,(H,3,4)
InChIKeyAASZBFHIHXZWRI-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.78
Rot. Bonds

About 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate

1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate (PubChem CID 135471172) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate.

Molecular Properties

Compound Name1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate
PubChem CID135471172
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate
SMILESCC(=O)[O-].Cc1[nH+]c(N)cc2[nH]c3ccccc3c12
InChIInChI=1S/C12H11N3.C2H4O2/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7;1-2(3)4/h2-6,15H,1H3,(H2,13,14);1H3,(H,3,4)
InChIKeyAASZBFHIHXZWRI-UHFFFAOYSA-N
XLogP0.78
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-9H-pyrido(2,3-b)indole
CID 62805
3-Amino-1,4-dimethyl-5H-pyrido(4,3-b)indole
CID 5284474
3-Amino-1-methyl-5H-pyrido(4,3-b)indole
CID 5284476
2-Amino-3-methyl-9H-pyrido(2,3-b)indole
CID 62244
1H-Pyrido[2,3-b]indole, 2-methyl-
CID 12298349
Indole, 3-methyl-2-(piperidinyl)-
CID 41163
5H-Pyrido(4,3-b)indole, 3-amino-1,4-dimethyl-, acetate
CID 5284473
3-Amino-1-methyl-5H-pyrido[4,3-b]indole acetate
CID 5284475
N2-Hydroxy-2-amino-3-methyl-9H-pyrido(2,3-b)indole
CID 154859
N-butyl-5H-pyrido[4,3-b]indol-1-amine
CID 25067560
2-N,4-N-dibutyl-9H-pyrido[2,3-b]indole-2,4-diamine
CID 44523219
N-propyl-5H-pyrido[4,3-b]indol-1-amine
CID 44580437

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate?
The IUPAC name of 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate (CID 135471172) is 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate.
What is the SMILES notation for 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate?
The canonical SMILES for 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate is CC(=O)[O-].Cc1[nH+]c(N)cc2[nH]c3ccccc3c12.
What is the InChIKey of 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate?
The InChIKey is AASZBFHIHXZWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3.C2H4O2/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7;1-2(3)4/h2-6,15H,1H3,(H2,13,14);1H3,(H,3,4).
What are the key properties of 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate?
1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate has a molecular weight of 257.29 g/mol, XLogP of 0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5H-pyrido[4,3-b]indol-2-ium-3-amine acetate is sourced from PubChem (CID 135471172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).