ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one

C17H22N2O — CID 142977493

IUPACethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
SMILESCC.CC1CC2c3[nH]c4ccccc4c3CCN2C1=O
InChIInChI=1S/C15H16N2O.C2H6/c1-9-8-13-14-11(6-7-17(13)15(9)18)10-4-2-3-5-12(10)16-14;1-2/h2-5,9,13,16H,6-8H2,1H3;1-2H3
InChIKeyWETLQMJNMITWNJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.66
Rot. Bonds

About ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one

ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one (PubChem CID 142977493) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one.

Molecular Properties

Compound Nameethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
PubChem CID142977493
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Nameethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
SMILESCC.CC1CC2c3[nH]c4ccccc4c3CCN2C1=O
InChIInChI=1S/C15H16N2O.C2H6/c1-9-8-13-14-11(6-7-17(13)15(9)18)10-4-2-3-5-12(10)16-14;1-2/h2-5,9,13,16H,6-8H2,1H3;1-2H3
InChIKeyWETLQMJNMITWNJ-UHFFFAOYSA-N
XLogP3.66
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
CID 1403540
(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione
CID 10990953
(1R,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde
CID 10759308
2-[(Z)-1-trimethylsilylprop-1-enyl]-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 5388241
5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
CID 78144140
benzyl N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate
CID 56589011
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 10313734
(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 92754297
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
CID 11809837
2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione
CID 165342227

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one?
The IUPAC name of ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one (CID 142977493) is ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one.
What is the SMILES notation for ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one?
The canonical SMILES for ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one is CC.CC1CC2c3[nH]c4ccccc4c3CCN2C1=O.
What is the InChIKey of ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one?
The InChIKey is WETLQMJNMITWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.C2H6/c1-9-8-13-14-11(6-7-17(13)15(9)18)10-4-2-3-5-12(10)16-14;1-2/h2-5,9,13,16H,6-8H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one?
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one has a molecular weight of 270.38 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one is sourced from PubChem (CID 142977493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).