[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol

C20H28N2OS — CID 67885650

IUPAC[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol
SMILESCCCN1C[C@H](CSC)CC2c3cccc4[nH]c(CO)c(c34)C[C@H]21
InChIInChI=1S/C20H28N2OS/c1-3-7-22-10-13(12-24-2)8-15-14-5-4-6-17-20(14)16(9-19(15)22)18(11-23)21-17/h4-6,13,15,19,21,23H,3,7-12H2,1-2H3/t13-,15?,19-/m1/s1
InChIKeyJOTBXDOCXPYWKI-LGRPBYAZSA-N
MW344.52 g/mol
LogP3.76
Rot. Bonds5

About [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol

[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol (PubChem CID 67885650) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol.

Molecular Properties

Compound Name[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol
PubChem CID67885650
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol
SMILESCCCN1C[C@H](CSC)CC2c3cccc4[nH]c(CO)c(c34)C[C@H]21
InChIInChI=1S/C20H28N2OS/c1-3-7-22-10-13(12-24-2)8-15-14-5-4-6-17-20(14)16(9-19(15)22)18(11-23)21-17/h4-6,13,15,19,21,23H,3,7-12H2,1-2H3/t13-,15?,19-/m1/s1
InChIKeyJOTBXDOCXPYWKI-LGRPBYAZSA-N
XLogP3.76
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol with MolForge

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Related Compounds

methyl (6aR,9R,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 67885467
(9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 11392877
(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57132459
(6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5-propylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70369595
(6aR,9S,10aR)-5-(morpholin-4-ylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 15069961
(6aR,9R)-9-(methoxymethyl)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 18652439
N-[(6aR,9R,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096714
(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 14488746
(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid
CID 70042103
[(6aR,9R,10aR)-5-prop-1-en-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
CID 67885554
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
(6aR,10aR)-7-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57083627

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol?
The IUPAC name of [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol (CID 67885650) is [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol.
What is the SMILES notation for [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol?
The canonical SMILES for [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol is CCCN1C[C@H](CSC)CC2c3cccc4[nH]c(CO)c(c34)C[C@H]21.
What is the InChIKey of [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol?
The InChIKey is JOTBXDOCXPYWKI-LGRPBYAZSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-3-7-22-10-13(12-24-2)8-15-14-5-4-6-17-20(14)16(9-19(15)22)18(11-23)21-17/h4-6,13,15,19,21,23H,3,7-12H2,1-2H3/t13-,15?,19-/m1/s1.
What are the key properties of [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol?
[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol has a molecular weight of 344.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol is sourced from PubChem (CID 67885650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).