acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine

C14H15N3O2 — CID 46780313

IUPACacetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine
SMILESCC(=O)O.Cc1n[13c]([15NH2])[13cH]c2[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)/i6+1,11+1,13+1;
InChIKeyAASZBFHIHXZWRI-PAVKVDAISA-N
MW260.27 g/mol
LogP2.70
Rot. Bonds

About acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine

acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine (PubChem CID 46780313) has the molecular formula C14H15N3O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine.

Molecular Properties

Compound Nameacetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine
PubChem CID46780313
Molecular FormulaC14H15N3O2
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Nameacetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine
SMILESCC(=O)O.Cc1n[13c]([15NH2])[13cH]c2[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)/i6+1,11+1,13+1;
InChIKeyAASZBFHIHXZWRI-PAVKVDAISA-N
XLogP2.70
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine?
The IUPAC name of acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine (CID 46780313) is acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine.
What is the SMILES notation for acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine?
The canonical SMILES for acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine is CC(=O)O.Cc1n[13c]([15NH2])[13cH]c2[nH]c3ccccc3c12.
What is the InChIKey of acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine?
The InChIKey is AASZBFHIHXZWRI-PAVKVDAISA-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)/i6+1,11+1,13+1;.
What are the key properties of acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine?
acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine has a molecular weight of 260.27 g/mol, XLogP of 2.70, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-methyl-5H-(5,6-13C2)pyridino[4,3-b]indol-3-(15N)amine is sourced from PubChem (CID 46780313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).