1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone

C23H31N3O — CID 76732085

IUPAC1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone
SMILESCC(=O)N1CCC2(C)C3CCC4(C)C(c5cnccn5)=CCC4C3CCC12
InChIInChI=1S/C23H31N3O/c1-15(27)26-13-10-23(3)18-8-9-22(2)17(16(18)4-7-21(23)26)5-6-19(22)20-14-24-11-12-25-20/h6,11-12,14,16-18,21H,4-5,7-10,13H2,1-3H3
InChIKeyVYUMUADKFJDPIU-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.33
Rot. Bonds1

About 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone

1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone (PubChem CID 76732085) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone
PubChem CID76732085
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone
SMILESCC(=O)N1CCC2(C)C3CCC4(C)C(c5cnccn5)=CCC4C3CCC12
InChIInChI=1S/C23H31N3O/c1-15(27)26-13-10-23(3)18-8-9-22(2)17(16(18)4-7-21(23)26)5-6-19(22)20-14-24-11-12-25-20/h6,11-12,14,16-18,21H,4-5,7-10,13H2,1-3H3
InChIKeyVYUMUADKFJDPIU-UHFFFAOYSA-N
XLogP4.33
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone?
The IUPAC name of 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone (CID 76732085) is 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone.
What is the SMILES notation for 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone?
The canonical SMILES for 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone is CC(=O)N1CCC2(C)C3CCC4(C)C(c5cnccn5)=CCC4C3CCC12.
What is the InChIKey of 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone?
The InChIKey is VYUMUADKFJDPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-15(27)26-13-10-23(3)18-8-9-22(2)17(16(18)4-7-21(23)26)5-6-19(22)20-14-24-11-12-25-20/h6,11-12,14,16-18,21H,4-5,7-10,13H2,1-3H3.
What are the key properties of 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone?
1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone has a molecular weight of 365.52 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,5a-dimethyl-6-pyrazin-2-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indol-1-yl)ethanone is sourced from PubChem (CID 76732085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).