(6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol

C17H20N2OS — CID 10063389

IUPAC(6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol
SMILESCSc1[nH]c2cc(O)cc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIInChI=1S/C17H20N2OS/c1-9-4-11-12-5-10(20)6-14-16(12)13(17(18-14)21-3)7-15(11)19(2)8-9/h4-6,11,15,18,20H,7-8H2,1-3H3/t11-,15-/m1/s1
InChIKeyDRWMVKDLMQSXBF-IAQYHMDHSA-N
MW300.43 g/mol
LogP3.50
Rot. Bonds1

About (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol

(6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol (PubChem CID 10063389) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol.

Molecular Properties

Compound Name(6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol
PubChem CID10063389
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol
SMILESCSc1[nH]c2cc(O)cc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIInChI=1S/C17H20N2OS/c1-9-4-11-12-5-10(20)6-14-16(12)13(17(18-14)21-3)7-15(11)19(2)8-9/h4-6,11,15,18,20H,7-8H2,1-3H3/t11-,15-/m1/s1
InChIKeyDRWMVKDLMQSXBF-IAQYHMDHSA-N
XLogP3.50
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol?
The IUPAC name of (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol (CID 10063389) is (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol.
What is the SMILES notation for (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol?
The canonical SMILES for (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol is CSc1[nH]c2cc(O)cc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C.
What is the InChIKey of (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol?
The InChIKey is DRWMVKDLMQSXBF-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-9-4-11-12-5-10(20)6-14-16(12)13(17(18-14)21-3)7-15(11)19(2)8-9/h4-6,11,15,18,20H,7-8H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol?
(6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol has a molecular weight of 300.43 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-2-ol is sourced from PubChem (CID 10063389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).