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

C17H19BrN2S — CID 10384083

IUPAC(6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
SMILESCSc1[nH]c2cc(Br)cc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIInChI=1S/C17H19BrN2S/c1-9-4-11-12-5-10(18)6-14-16(12)13(17(19-14)21-3)7-15(11)20(2)8-9/h4-6,11,15,19H,7-8H2,1-3H3/t11-,15-/m1/s1
InChIKeyVVZLHSZLGOZMJI-IAQYHMDHSA-N
MW363.32 g/mol
LogP4.55
Rot. Bonds1

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

(6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 10384083) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is (6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
PubChem CID10384083
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name(6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
SMILESCSc1[nH]c2cc(Br)cc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIInChI=1S/C17H19BrN2S/c1-9-4-11-12-5-10(18)6-14-16(12)13(17(19-14)21-3)7-15(11)20(2)8-9/h4-6,11,15,19H,7-8H2,1-3H3/t11-,15-/m1/s1
InChIKeyVVZLHSZLGOZMJI-IAQYHMDHSA-N
XLogP4.55
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline (CID 10384083) is (6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline is CSc1[nH]c2cc(Br)cc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C.
What is the InChIKey of (6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is VVZLHSZLGOZMJI-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-9-4-11-12-5-10(18)6-14-16(12)13(17(19-14)21-3)7-15(11)20(2)8-9/h4-6,11,15,19H,7-8H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of (6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline?
(6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 363.32 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-2-bromo-7,9-dimethyl-5-methylsulfanyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 10384083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).