S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate

C25H27N3O2S — CID 10410627

IUPACS-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate
SMILESCC(SC(=O)c1ccccc1)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIInChI=1S/C25H27N3O2S/c1-15(31-25(30)16-7-4-3-5-8-16)24(29)27-18-12-20-19-9-6-10-21-23(19)17(13-26-21)11-22(20)28(2)14-18/h3-10,13,15,18,20,22,26H,11-12,14H2,1-2H3,(H,27,29)
InChIKeyUDSVBOPXCHCICQ-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.96
Rot. Bonds4

About S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate

S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate (PubChem CID 10410627) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate
PubChem CID10410627
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameS-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate
SMILESCC(SC(=O)c1ccccc1)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIInChI=1S/C25H27N3O2S/c1-15(31-25(30)16-7-4-3-5-8-16)24(29)27-18-12-20-19-9-6-10-21-23(19)17(13-26-21)11-22(20)28(2)14-18/h3-10,13,15,18,20,22,26H,11-12,14H2,1-2H3,(H,27,29)
InChIKeyUDSVBOPXCHCICQ-UHFFFAOYSA-N
XLogP3.96
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate with MolForge

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Related Compounds

N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
3-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 57130390
3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea
CID 159034948
2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid
CID 57264883
N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide
CID 13188271
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 24837813
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline;3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70480193
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 6509746
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
N'-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetohydrazide
CID 57020678

Frequently Asked Questions

What is the IUPAC name of S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate?
The IUPAC name of S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate (CID 10410627) is S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate?
The canonical SMILES for S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate is CC(SC(=O)c1ccccc1)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1.
What is the InChIKey of S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate?
The InChIKey is UDSVBOPXCHCICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-15(31-25(30)16-7-4-3-5-8-16)24(29)27-18-12-20-19-9-6-10-21-23(19)17(13-26-21)11-22(20)28(2)14-18/h3-10,13,15,18,20,22,26H,11-12,14H2,1-2H3,(H,27,29).
What are the key properties of S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate?
S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate has a molecular weight of 433.58 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)amino]-1-oxopropan-2-yl] benzenecarbothioate is sourced from PubChem (CID 10410627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).