N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide

C24H26N4OS — CID 13188271

IUPACN-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide
SMILESCN1C[C@H](CNC(=S)NC(=O)c2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C24H26N4OS/c1-28-14-15(12-26-24(30)27-23(29)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(13-25-20)11-21(19)28/h2-9,13,15,19,21,25H,10-12,14H2,1H3,(H2,26,27,29,30)/t15-,19+,21+/m0/s1
InChIKeyILVSIAOVMVETCC-NYSBEXSLSA-N
MW418.57 g/mol
LogP3.43
Rot. Bonds3

About N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide

N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide (PubChem CID 13188271) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide
PubChem CID13188271
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide
SMILESCN1C[C@H](CNC(=S)NC(=O)c2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C24H26N4OS/c1-28-14-15(12-26-24(30)27-23(29)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(13-25-20)11-21(19)28/h2-9,13,15,19,21,25H,10-12,14H2,1H3,(H2,26,27,29,30)/t15-,19+,21+/m0/s1
InChIKeyILVSIAOVMVETCC-NYSBEXSLSA-N
XLogP3.43
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide?
The IUPAC name of 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) is N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide.
What is the SMILES notation for N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide?
The canonical SMILES for N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide is CN1C[C@H](CNC(=S)NC(=O)c2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide?
The InChIKey is ILVSIAOVMVETCC-NYSBEXSLSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-28-14-15(12-26-24(30)27-23(29)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(13-25-20)11-21(19)28/h2-9,13,15,19,21,25H,10-12,14H2,1H3,(H2,26,27,29,30)/t15-,19+,21+/m0/s1.
What are the key properties of N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide?
N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide has a molecular weight of 418.57 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 13188271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).