[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C18H19BrN2O3S — CID 54664902

IUPAC[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIInChI=1S/C18H19BrN2O3S/c19-12-6-7-16-15(10-12)18-14(17(11-22)20-16)8-9-21(18)25(23,24)13-4-2-1-3-5-13/h1-7,10,14,17-18,20,22H,8-9,11H2/t14-,17-,18-/m1/s1
InChIKeyPXTOKMABBRVFCH-ZTFGCOKTSA-N
MW423.33 g/mol
LogP2.99
Rot. Bonds3

About [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664902) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664902
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@@H]21
InChIInChI=1S/C18H19BrN2O3S/c19-12-6-7-16-15(10-12)18-14(17(11-22)20-16)8-9-21(18)25(23,24)13-4-2-1-3-5-13/h1-7,10,14,17-18,20,22H,8-9,11H2/t14-,17-,18-/m1/s1
InChIKeyPXTOKMABBRVFCH-ZTFGCOKTSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54664902) is [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is O=S(=O)(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@@H]21.
What is the InChIKey of [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is PXTOKMABBRVFCH-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c19-12-6-7-16-15(10-12)18-14(17(11-22)20-16)8-9-21(18)25(23,24)13-4-2-1-3-5-13/h1-7,10,14,17-18,20,22H,8-9,11H2/t14-,17-,18-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 423.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).