(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid

C23H37N3O5S2 — CID 87721956

IUPAC(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid
SMILESCCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCOC(N)=O.CS(=O)(=O)O
InChIInChI=1S/C19H26N2S.C3H7NO2.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-2-6-3(4)5;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;2H2,1H3,(H2,4,5);1H3,(H,2,3,4)/t13-,16-,18-;;/m1../s1
InChIKeyZNDHNMQDHJFSDZ-FHEIFCHMSA-N
MW499.70 g/mol
LogP3.88
Rot. Bonds5

About (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid

(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid (PubChem CID 87721956) has the molecular formula C23H37N3O5S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid.

Molecular Properties

Compound Name(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid
PubChem CID87721956
Molecular FormulaC23H37N3O5S2
Molecular Weight499.70 g/mol
Exact Mass499.22
IUPAC Name(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid
SMILESCCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCOC(N)=O.CS(=O)(=O)O
InChIInChI=1S/C19H26N2S.C3H7NO2.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-2-6-3(4)5;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;2H2,1H3,(H2,4,5);1H3,(H,2,3,4)/t13-,16-,18-;;/m1../s1
InChIKeyZNDHNMQDHJFSDZ-FHEIFCHMSA-N
XLogP3.88
TPSA125.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid?
The IUPAC name of (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid (CID 87721956) is (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid.
What is the SMILES notation for (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid?
The canonical SMILES for (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid is CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCOC(N)=O.CS(=O)(=O)O.
What is the InChIKey of (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid?
The InChIKey is ZNDHNMQDHJFSDZ-FHEIFCHMSA-N. The full InChI is InChI=1S/C19H26N2S.C3H7NO2.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-2-6-3(4)5;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;2H2,1H3,(H2,4,5);1H3,(H,2,3,4)/t13-,16-,18-;;/m1../s1.
What are the key properties of (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid?
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid has a molecular weight of 499.70 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid is sourced from PubChem (CID 87721956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).