[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate

C22H20BrN3O2 — CID 70402623

IUPAC[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
SMILESCN1C[C@H](COC(=O)c2cncc(Br)c2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H20BrN3O2/c1-26-11-13(12-28-22(27)15-6-16(23)10-24-8-15)5-18-17-3-2-4-19-21(17)14(9-25-19)7-20(18)26/h2-6,8-10,13,20,25H,7,11-12H2,1H3/t13-,20-/m1/s1
InChIKeyWINJNMYSKOWVTG-ZUOKHONESA-N
MW438.33 g/mol
LogP4.05
Rot. Bonds3

About [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate

[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate (PubChem CID 70402623) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
PubChem CID70402623
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
SMILESCN1C[C@H](COC(=O)c2cncc(Br)c2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H20BrN3O2/c1-26-11-13(12-28-22(27)15-6-16(23)10-24-8-15)5-18-17-3-2-4-19-21(17)14(9-25-19)7-20(18)26/h2-6,8-10,13,20,25H,7,11-12H2,1H3/t13-,20-/m1/s1
InChIKeyWINJNMYSKOWVTG-ZUOKHONESA-N
XLogP4.05
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate with MolForge

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Related Compounds

[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylurea
CID 70390159
2-[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylacetamide
CID 159746240
(6aS,9S)-N-hydroxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 94654100
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
2-[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-cyclopropyl-N-methylacetamide
CID 154480744
N-butoxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 170723225
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methylsulfanylmethane
CID 174364920
(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10645557
1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea
CID 118989318
(6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
CID 14107774
N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 53463870
(6aS,9S)-N-[(2R)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 933785

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate?
The IUPAC name of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate (CID 70402623) is [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate?
The canonical SMILES for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate is CN1C[C@H](COC(=O)c2cncc(Br)c2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate?
The InChIKey is WINJNMYSKOWVTG-ZUOKHONESA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-26-11-13(12-28-22(27)15-6-16(23)10-24-8-15)5-18-17-3-2-4-19-21(17)14(9-25-19)7-20(18)26/h2-6,8-10,13,20,25H,7,11-12H2,1H3/t13-,20-/m1/s1.
What are the key properties of [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate?
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate has a molecular weight of 438.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 70402623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).