1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone

C19H22N2OS2 — CID 10893706

IUPAC1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone
SMILESCC(=O)C1CN2CCc3c([nH]c4ccccc34)C2CC12SCCS2
InChIInChI=1S/C19H22N2OS2/c1-12(22)15-11-21-7-6-14-13-4-2-3-5-16(13)20-18(14)17(21)10-19(15)23-8-9-24-19/h2-5,15,17,20H,6-11H2,1H3
InChIKeyYEWYLHSSOCVWOG-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.85
Rot. Bonds1

About 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone

1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone (PubChem CID 10893706) has the molecular formula C19H22N2OS2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone.

Molecular Properties

Compound Name1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone
PubChem CID10893706
Molecular FormulaC19H22N2OS2
Molecular Weight358.53 g/mol
Exact Mass358.12
IUPAC Name1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone
SMILESCC(=O)C1CN2CCc3c([nH]c4ccccc34)C2CC12SCCS2
InChIInChI=1S/C19H22N2OS2/c1-12(22)15-11-21-7-6-14-13-4-2-3-5-16(13)20-18(14)17(21)10-19(15)23-8-9-24-19/h2-5,15,17,20H,6-11H2,1H3
InChIKeyYEWYLHSSOCVWOG-UHFFFAOYSA-N
XLogP3.85
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone with MolForge

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Related Compounds

methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate
CID 5315405
(1S,15R,16R,20S)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid
CID 5318145
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736817
methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate
CID 162916977
(3S,12bS)-3-ethyl-3-hydroxy-1,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 10755492
5,7-bis(trimethylsilyl)-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),4,7,14,16,18-hexaen-6-one
CID 11318968
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
(1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
CID 118375306
[(1R)-1-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-hydroxyethyl] acetate
CID 163075246
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911

Frequently Asked Questions

What is the IUPAC name of 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone?
The IUPAC name of 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone (CID 10893706) is 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone.
What is the SMILES notation for 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone?
The canonical SMILES for 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone is CC(=O)C1CN2CCc3c([nH]c4ccccc34)C2CC12SCCS2.
What is the InChIKey of 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone?
The InChIKey is YEWYLHSSOCVWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS2/c1-12(22)15-11-21-7-6-14-13-4-2-3-5-16(13)20-18(14)17(21)10-19(15)23-8-9-24-19/h2-5,15,17,20H,6-11H2,1H3.
What are the key properties of 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone?
1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone has a molecular weight of 358.53 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone is sourced from PubChem (CID 10893706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).