(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid

C17H17BrN2O2 — CID 139604159

IUPAC(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCN1C[C@H](C(=O)O)C=C2c3cccc4c3c(c(Br)n4C)C[C@H]21
InChIInChI=1S/C17H17BrN2O2/c1-19-8-9(17(21)22)6-11-10-4-3-5-13-15(10)12(7-14(11)19)16(18)20(13)2/h3-6,9,14H,7-8H2,1-2H3,(H,21,22)/t9-,14-/m1/s1
InChIKeyIDSRPECAZVGBLV-YMTOWFKASA-N
MW361.24 g/mol
LogP2.90
Rot. Bonds1

About (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid

(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid (PubChem CID 139604159) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
PubChem CID139604159
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCN1C[C@H](C(=O)O)C=C2c3cccc4c3c(c(Br)n4C)C[C@H]21
InChIInChI=1S/C17H17BrN2O2/c1-19-8-9(17(21)22)6-11-10-4-3-5-13-15(10)12(7-14(11)19)16(18)20(13)2/h3-6,9,14H,7-8H2,1-2H3,(H,21,22)/t9-,14-/m1/s1
InChIKeyIDSRPECAZVGBLV-YMTOWFKASA-N
XLogP2.90
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid with MolForge

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Related Compounds

5-bromo-N-(1-hydroxypropan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653635
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001441
CID 168945046
CID 168945046
(6aR,9R)-4-(2-aminoacetyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001393
(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
CID 88808028
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001499
4-(2-aminopropanoyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001472
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-(3-methylbutanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001379
N-(1-hydroxypropan-2-yl)-4,5,7-trimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653620
(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 161372967
(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 135055700

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The IUPAC name of (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid (CID 139604159) is (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid.
What is the SMILES notation for (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The canonical SMILES for (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid is CN1C[C@H](C(=O)O)C=C2c3cccc4c3c(c(Br)n4C)C[C@H]21.
What is the InChIKey of (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The InChIKey is IDSRPECAZVGBLV-YMTOWFKASA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-19-8-9(17(21)22)6-11-10-4-3-5-13-15(10)12(7-14(11)19)16(18)20(13)2/h3-6,9,14H,7-8H2,1-2H3,(H,21,22)/t9-,14-/m1/s1.
What are the key properties of (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid has a molecular weight of 361.24 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid is sourced from PubChem (CID 139604159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).