(1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one

C25H28N2O2S — CID 122410982

IUPAC(1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESCCCC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](C)C[C@H]2C(=O)c1cccs1
InChIInChI=1S/C25H28N2O2S/c1-3-4-12-25-19(22(28)21-10-7-14-30-21)15-16(2)24(29)27(25)13-11-18-17-8-5-6-9-20(17)26-23(18)25/h5-10,14,16,19,26H,3-4,11-13,15H2,1-2H3/t16-,19-,25-/m0/s1
InChIKeyZNAQIUGDFZBQFU-GIIVHJRKSA-N
MW420.58 g/mol
LogP5.54
Rot. Bonds5

About (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one

(1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one (PubChem CID 122410982) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name(1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
PubChem CID122410982
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name(1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESCCCC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](C)C[C@H]2C(=O)c1cccs1
InChIInChI=1S/C25H28N2O2S/c1-3-4-12-25-19(22(28)21-10-7-14-30-21)15-16(2)24(29)27(25)13-11-18-17-8-5-6-9-20(17)26-23(18)25/h5-10,14,16,19,26H,3-4,11-13,15H2,1-2H3/t16-,19-,25-/m0/s1
InChIKeyZNAQIUGDFZBQFU-GIIVHJRKSA-N
XLogP5.54
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one with MolForge

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Related Compounds

12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
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(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3843052
ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 101256710
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one
CID 153284553
[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
CID 1249858
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
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1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
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(2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
CID 6573944

Frequently Asked Questions

What is the IUPAC name of (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The IUPAC name of (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one (CID 122410982) is (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The canonical SMILES for (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one is CCCC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](C)C[C@H]2C(=O)c1cccs1.
What is the InChIKey of (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The InChIKey is ZNAQIUGDFZBQFU-GIIVHJRKSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-3-4-12-25-19(22(28)21-10-7-14-30-21)15-16(2)24(29)27(25)13-11-18-17-8-5-6-9-20(17)26-23(18)25/h5-10,14,16,19,26H,3-4,11-13,15H2,1-2H3/t16-,19-,25-/m0/s1.
What are the key properties of (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
(1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one has a molecular weight of 420.58 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 122410982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).