6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one

C11H13N3O — CID 155892187

IUPAC6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
SMILESNc1ccc2c(c1)C1CCNC(=O)C1N2
InChIInChI=1S/C11H13N3O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,7,10,14H,3-4,12H2,(H,13,15)
InChIKeyXYYVIIIJNLMCKL-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.67
Rot. Bonds

About 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one

6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one (PubChem CID 155892187) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
PubChem CID155892187
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
SMILESNc1ccc2c(c1)C1CCNC(=O)C1N2
InChIInChI=1S/C11H13N3O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,7,10,14H,3-4,12H2,(H,13,15)
InChIKeyXYYVIIIJNLMCKL-UHFFFAOYSA-N
XLogP0.67
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one (CID 155892187) is 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one is Nc1ccc2c(c1)C1CCNC(=O)C1N2.
What is the InChIKey of 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The InChIKey is XYYVIIIJNLMCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,7,10,14H,3-4,12H2,(H,13,15).
What are the key properties of 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one has a molecular weight of 203.24 g/mol, XLogP of 0.67, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 155892187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).