(6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol

C18H18FIN2O — CID 139697318

IUPAC(6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol
SMILESCN1C[C@@](C)(O)C=C2c3cccc4c3c(cn4C(F)=CI)C[C@H]21
InChIInChI=1S/C18H18FIN2O/c1-18(23)7-13-12-4-3-5-14-17(12)11(6-15(13)21(2)10-18)9-22(14)16(19)8-20/h3-5,7-9,15,23H,6,10H2,1-2H3/t15-,18+/m1/s1
InChIKeyGBLLHULIVHWFML-QAPCUYQASA-N
MW424.26 g/mol
LogP3.81
Rot. Bonds1

About (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol

(6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol (PubChem CID 139697318) has the molecular formula C18H18FIN2O and a molecular weight of 424.26 g/mol. Its IUPAC name is (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol.

Molecular Properties

Compound Name(6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol
PubChem CID139697318
Molecular FormulaC18H18FIN2O
Molecular Weight424.26 g/mol
Exact Mass424.04
IUPAC Name(6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol
SMILESCN1C[C@@](C)(O)C=C2c3cccc4c3c(cn4C(F)=CI)C[C@H]21
InChIInChI=1S/C18H18FIN2O/c1-18(23)7-13-12-4-3-5-14-17(12)11(6-15(13)21(2)10-18)9-22(14)16(19)8-20/h3-5,7-9,15,23H,6,10H2,1-2H3/t15-,18+/m1/s1
InChIKeyGBLLHULIVHWFML-QAPCUYQASA-N
XLogP3.81
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(6aS,9R)-4-ethyl-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol
CID 139697319
(6aS,9R)-7,9-dimethyl-4-prop-2-enyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol
CID 139697323
(6aR,9R)-4,7,9-trimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 22791373
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
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
CID 88808028
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-(cyclopropanecarbonyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 155884675
(6aR,9R)-4-N,9-N,9-N-triethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4,9-dicarboxamide
CID 170763652
(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763706
tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 168945075
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,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol?
The IUPAC name of (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol (CID 139697318) is (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol.
What is the SMILES notation for (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol?
The canonical SMILES for (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol is CN1C[C@@](C)(O)C=C2c3cccc4c3c(cn4C(F)=CI)C[C@H]21.
What is the InChIKey of (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol?
The InChIKey is GBLLHULIVHWFML-QAPCUYQASA-N. The full InChI is InChI=1S/C18H18FIN2O/c1-18(23)7-13-12-4-3-5-14-17(12)11(6-15(13)21(2)10-18)9-22(14)16(19)8-20/h3-5,7-9,15,23H,6,10H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol?
(6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol has a molecular weight of 424.26 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-4-(1-fluoro-2-iodoethenyl)-7,9-dimethyl-6a,8-dihydro-6H-indolo[4,3-fg]quinolin-9-ol is sourced from PubChem (CID 139697318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).