(6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline

C23H23BrN6O — CID 70185093

IUPAC(6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline
SMILESCO[C@]12CC(c3nc(-c4cncc(Br)c4)n[nH]3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13
InChIInChI=1S/C23H23BrN6O/c1-30-12-15(22-27-21(28-29-22)14-6-16(24)11-25-9-14)8-23(31-2)17-4-3-5-18-20(17)13(10-26-18)7-19(23)30/h3-6,9-11,15,19,26H,7-8,12H2,1-2H3,(H,27,28,29)/t15?,19-,23+/m1/s1
InChIKeyLCKXZLHIWUSHKT-WQMGONBFSA-N
MW479.38 g/mol
LogP4.00
Rot. Bonds3

About (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline

(6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline (PubChem CID 70185093) has the molecular formula C23H23BrN6O and a molecular weight of 479.38 g/mol. Its IUPAC name is (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline
PubChem CID70185093
Molecular FormulaC23H23BrN6O
Molecular Weight479.38 g/mol
Exact Mass478.11
IUPAC Name(6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline
SMILESCO[C@]12CC(c3nc(-c4cncc(Br)c4)n[nH]3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13
InChIInChI=1S/C23H23BrN6O/c1-30-12-15(22-27-21(28-29-22)14-6-16(24)11-25-9-14)8-23(31-2)17-4-3-5-18-20(17)13(10-26-18)7-19(23)30/h3-6,9-11,15,19,26H,7-8,12H2,1-2H3,(H,27,28,29)/t15?,19-,23+/m1/s1
InChIKeyLCKXZLHIWUSHKT-WQMGONBFSA-N
XLogP4.00
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline?
The IUPAC name of (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline (CID 70185093) is (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline is CO[C@]12CC(c3nc(-c4cncc(Br)c4)n[nH]3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13.
What is the InChIKey of (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline?
The InChIKey is LCKXZLHIWUSHKT-WQMGONBFSA-N. The full InChI is InChI=1S/C23H23BrN6O/c1-30-12-15(22-27-21(28-29-22)14-6-16(24)11-25-9-14)8-23(31-2)17-4-3-5-18-20(17)13(10-26-18)7-19(23)30/h3-6,9-11,15,19,26H,7-8,12H2,1-2H3,(H,27,28,29)/t15?,19-,23+/m1/s1.
What are the key properties of (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline?
(6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline has a molecular weight of 479.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-9-[3-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-5-yl]-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinoline is sourced from PubChem (CID 70185093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).