2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one

C11H18N2O — CID 3674285

IUPAC2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCC2C1NC1CCCCC12
InChIInChI=1S/C11H18N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h7-10,13H,1-6H2,(H,12,14)
InChIKeyLTPHXTBFEHIJRL-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.65
Rot. Bonds

About 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one

2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one (PubChem CID 3674285) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one
PubChem CID3674285
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCC2C1NC1CCCCC12
InChIInChI=1S/C11H18N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h7-10,13H,1-6H2,(H,12,14)
InChIKeyLTPHXTBFEHIJRL-UHFFFAOYSA-N
XLogP0.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one (CID 3674285) is 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one is O=C1NCCC2C1NC1CCCCC12.
What is the InChIKey of 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one?
The InChIKey is LTPHXTBFEHIJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h7-10,13H,1-6H2,(H,12,14).
What are the key properties of 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one?
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 3674285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).