1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone

C21H22ClIN2O3S — CID 10554562

IUPAC1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@H]1c1cc(Cl)ccc1N(S(=O)(=O)c1ccc(C)cc1)[C@H]2CI
InChIInChI=1S/C21H22ClIN2O3S/c1-13-3-6-16(7-4-13)29(27,28)25-19-8-5-15(22)11-18(19)21-17(20(25)12-23)9-10-24(21)14(2)26/h3-8,11,17,20-21H,9-10,12H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyYYQWTJZEWQQDMM-YYWHXJBOSA-N
MW544.84 g/mol
LogP4.57
Rot. Bonds3

About 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone

1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone (PubChem CID 10554562) has the molecular formula C21H22ClIN2O3S and a molecular weight of 544.84 g/mol. Its IUPAC name is 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
PubChem CID10554562
Molecular FormulaC21H22ClIN2O3S
Molecular Weight544.84 g/mol
Exact Mass544.01
IUPAC Name1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@H]1c1cc(Cl)ccc1N(S(=O)(=O)c1ccc(C)cc1)[C@H]2CI
InChIInChI=1S/C21H22ClIN2O3S/c1-13-3-6-16(7-4-13)29(27,28)25-19-8-5-15(22)11-18(19)21-17(20(25)12-23)9-10-24(21)14(2)26/h3-8,11,17,20-21H,9-10,12H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyYYQWTJZEWQQDMM-YYWHXJBOSA-N
XLogP4.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.84
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aS,4S,9bR)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
CID 101017858
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(3aS,4R,9bR)-4-ethyl-5-(4-methylphenyl)sulfonyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-8-ol
CID 11349284
5-chloro-3-cyclohexyl-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyloxy-2H-indole-2-carboxamide
CID 23368658
methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
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5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone (CID 10554562) is 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone is CC(=O)N1CC[C@@H]2[C@H]1c1cc(Cl)ccc1N(S(=O)(=O)c1ccc(C)cc1)[C@H]2CI.
What is the InChIKey of 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone?
The InChIKey is YYQWTJZEWQQDMM-YYWHXJBOSA-N. The full InChI is InChI=1S/C21H22ClIN2O3S/c1-13-3-6-16(7-4-13)29(27,28)25-19-8-5-15(22)11-18(19)21-17(20(25)12-23)9-10-24(21)14(2)26/h3-8,11,17,20-21H,9-10,12H2,1-2H3/t17-,20-,21-/m0/s1.
What are the key properties of 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone?
1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone has a molecular weight of 544.84 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,9bS)-8-chloro-4-(iodomethyl)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone is sourced from PubChem (CID 10554562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).