2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one

C11H12N2O — CID 18957745

IUPAC2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one
SMILESO=C1NC=CC2NC3C=CC=CC3C12
InChIInChI=1S/C11H12N2O/c14-11-10-7-3-1-2-4-8(7)13-9(10)5-6-12-11/h1-10,13H,(H,12,14)
InChIKeyAKTLEDDTWHXGTG-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.33
Rot. Bonds

About 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one

2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one (PubChem CID 18957745) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one.

Molecular Properties

Compound Name2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one
PubChem CID18957745
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one
SMILESO=C1NC=CC2NC3C=CC=CC3C12
InChIInChI=1S/C11H12N2O/c14-11-10-7-3-1-2-4-8(7)13-9(10)5-6-12-11/h1-10,13H,(H,12,14)
InChIKeyAKTLEDDTWHXGTG-UHFFFAOYSA-N
XLogP0.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one?
The IUPAC name of 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one (CID 18957745) is 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one.
What is the SMILES notation for 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one?
The canonical SMILES for 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one is O=C1NC=CC2NC3C=CC=CC3C12.
What is the InChIKey of 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one?
The InChIKey is AKTLEDDTWHXGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c14-11-10-7-3-1-2-4-8(7)13-9(10)5-6-12-11/h1-10,13H,(H,12,14).
What are the key properties of 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one?
2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one has a molecular weight of 188.23 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,5,5a,9a,9b-hexahydropyrido[4,3-b]indol-1-one is sourced from PubChem (CID 18957745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).