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

C21H22ClIN2O3S — CID 101017858

About 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

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 (PubChem CID 101017858) has the molecular formula C21H22ClIN2O3S and a molecular weight of 544.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101017858
• Molecular Formula: C21H22ClIN2O3S
• Molecular Weight: 544.84 g/mol
• Exact Mass: 544.01
• IUPAC Name: 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
• SMILES: CC(=O)N1CC[C@@H]2[C@@H](CI)N(S(=O)(=O)c3ccc(C)cc3)c3ccc(Cl)cc3[C@@H]21
• InChI: 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-/m1/s1
• InChIKey: YYQWTJZEWQQDMM-DUXKGJEZSA-N
• XLogP: 4.57
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.84
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)N1CC[C@@H]2[C@@H](CI)N(S(=O)(=O)c3ccc(C)cc3)c3ccc(Cl)cc3[C@@H]21.

What is the InChIKey of 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?

The InChIKey is YYQWTJZEWQQDMM-DUXKGJEZSA-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-/m1/s1.

What are the key properties of 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?

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 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-[(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 is sourced from PubChem (CID 101017858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).