(6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline

C22H22N2S — CID 14107774

IUPAC(6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](CSc2ccccc2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H22N2S/c1-24-13-15(14-25-17-6-3-2-4-7-17)10-19-18-8-5-9-20-22(18)16(12-23-20)11-21(19)24/h2-10,12,15,21,23H,11,13-14H2,1H3/t15-,21-/m1/s1
InChIKeyVUCJDZKAAFYUSE-QVKFZJNVSA-N
MW346.50 g/mol
LogP4.83
Rot. Bonds3

About (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline

(6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 14107774) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
PubChem CID14107774
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name(6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](CSc2ccccc2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H22N2S/c1-24-13-15(14-25-17-6-3-2-4-7-17)10-19-18-8-5-9-20-22(18)16(12-23-20)11-21(19)24/h2-10,12,15,21,23H,11,13-14H2,1H3/t15-,21-/m1/s1
InChIKeyVUCJDZKAAFYUSE-QVKFZJNVSA-N
XLogP4.83
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline with MolForge

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Related Compounds

(6aR)-9-(iodomethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
CID 166091886
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylurea
CID 70390159
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
2-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylacetamide
CID 159746240
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
CID 23333323
2-[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-cyclopropyl-N-methylacetamide
CID 154480744
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methylsulfanylmethane
CID 174364920
methyl (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13243563
N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 53463870
(6aS,9S)-N-hydroxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 94654100
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10645557

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline (CID 14107774) is (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline is CN1C[C@H](CSc2ccccc2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is VUCJDZKAAFYUSE-QVKFZJNVSA-N. The full InChI is InChI=1S/C22H22N2S/c1-24-13-15(14-25-17-6-3-2-4-7-17)10-19-18-8-5-9-20-22(18)16(12-23-20)11-21(19)24/h2-10,12,15,21,23H,11,13-14H2,1H3/t15-,21-/m1/s1.
What are the key properties of (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline?
(6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 346.50 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 14107774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).