3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial

C18H22N2S — CID 90108117

IUPAC3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
SMILESCN1C[C@H](CCC=S)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C18H22N2S/c1-20-11-12(4-3-7-21)8-15-14-5-2-6-16-18(14)13(10-19-16)9-17(15)20/h2,5-7,10,12,15,17,19H,3-4,8-9,11H2,1H3/t12-,15?,17-/m1/s1
InChIKeyYAJCBSXRLDATBK-XURPUJGUSA-N
MW298.45 g/mol
LogP3.91
Rot. Bonds3

About 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial

3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial (PubChem CID 90108117) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial.

Molecular Properties

Compound Name3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
PubChem CID90108117
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
SMILESCN1C[C@H](CCC=S)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C18H22N2S/c1-20-11-12(4-3-7-21)8-15-14-5-2-6-16-18(14)13(10-19-16)9-17(15)20/h2,5-7,10,12,15,17,19H,3-4,8-9,11H2,1H3/t12-,15?,17-/m1/s1
InChIKeyYAJCBSXRLDATBK-XURPUJGUSA-N
XLogP3.91
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 10364519
(6aR,9R,10aR)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;hydrochloride
CID 21154393
1-[2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl]-1,3-diazinane-2,4-dione
CID 10785133
1-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]pyrrole-2,5-diol
CID 57141057
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
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)
CID 6446086
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
(6aR,10aR)-9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57210885
(6aR,9R,10aR)-7-methyl-9-(tetrazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 10040940
N'-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetohydrazide
CID 57020678
3-[[(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclohex-2-en-1-one
CID 22823127

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial?
The IUPAC name of 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial (CID 90108117) is 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial.
What is the SMILES notation for 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial?
The canonical SMILES for 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial is CN1C[C@H](CCC=S)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial?
The InChIKey is YAJCBSXRLDATBK-XURPUJGUSA-N. The full InChI is InChI=1S/C18H22N2S/c1-20-11-12(4-3-7-21)8-15-14-5-2-6-16-18(14)13(10-19-16)9-17(15)20/h2,5-7,10,12,15,17,19H,3-4,8-9,11H2,1H3/t12-,15?,17-/m1/s1.
What are the key properties of 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial?
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial has a molecular weight of 298.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial is sourced from PubChem (CID 90108117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).