(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride

C17H17ClN2O — CID 88808028

IUPAC(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
SMILESCN1C[C@H](C(=O)Cl)C=C2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C17H17ClN2O/c1-19-8-10-7-15-13(6-11(17(18)21)9-20(15)2)12-4-3-5-14(19)16(10)12/h3-6,8,11,15H,7,9H2,1-2H3/t11-,15-/m1/s1
InChIKeyYGBAWIYCYGNGJD-IAQYHMDHSA-N
MW300.79 g/mol
LogP2.81
Rot. Bonds1

About (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride

(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride (PubChem CID 88808028) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride.

Molecular Properties

Compound Name(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
PubChem CID88808028
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
SMILESCN1C[C@H](C(=O)Cl)C=C2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C17H17ClN2O/c1-19-8-10-7-15-13(6-11(17(18)21)9-20(15)2)12-4-3-5-14(19)16(10)12/h3-6,8,11,15H,7,9H2,1-2H3/t11-,15-/m1/s1
InChIKeyYGBAWIYCYGNGJD-IAQYHMDHSA-N
XLogP2.81
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride with MolForge

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Launch Full Analysis

Related Compounds

(6aR)-N-(4-hydroxybutyl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67700350
1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone
CID 169433876
1-[(6aR,9R)-9-(2,4-dimethylazetidine-1-carbonyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propan-1-one
CID 166091836
(6aR,9R)-4,7,9-trimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 22791373
(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 139604159
(6aR,9R)-4-(cyclopropanecarbonyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 155884675
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
(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
(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763706
(6aR,9R)-4-(3-aminopropyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22894553
N,N-diethyl-7-methyl-4-(3-trimethylsilylpropanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172872047

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride?
The IUPAC name of (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride (CID 88808028) is (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride.
What is the SMILES notation for (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride?
The canonical SMILES for (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride is CN1C[C@H](C(=O)Cl)C=C2c3cccc4c3c(cn4C)C[C@H]21.
What is the InChIKey of (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride?
The InChIKey is YGBAWIYCYGNGJD-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-19-8-10-7-15-13(6-11(17(18)21)9-20(15)2)12-4-3-5-14(19)16(10)12/h3-6,8,11,15H,7,9H2,1-2H3/t11-,15-/m1/s1.
What are the key properties of (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride?
(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride has a molecular weight of 300.79 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride is sourced from PubChem (CID 88808028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).