[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

C19H21BrN2O3S — CID 54665481

IUPAC[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO
InChIInChI=1S/C19H21BrN2O3S/c1-21-17-8-7-13(20)11-16(17)19-15(18(21)12-23)9-10-22(19)26(24,25)14-5-3-2-4-6-14/h2-8,11,15,18-19,23H,9-10,12H2,1H3/t15-,18+,19-/m0/s1
InChIKeyAOOQOKXOFHROHM-IPELMVKDSA-N
MW437.36 g/mol
LogP3.01
Rot. Bonds3

About [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665481) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665481
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO
InChIInChI=1S/C19H21BrN2O3S/c1-21-17-8-7-13(20)11-16(17)19-15(18(21)12-23)9-10-22(19)26(24,25)14-5-3-2-4-6-14/h2-8,11,15,18-19,23H,9-10,12H2,1H3/t15-,18+,19-/m0/s1
InChIKeyAOOQOKXOFHROHM-IPELMVKDSA-N
XLogP3.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665481) is [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO.
What is the InChIKey of [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is AOOQOKXOFHROHM-IPELMVKDSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-21-17-8-7-13(20)11-16(17)19-15(18(21)12-23)9-10-22(19)26(24,25)14-5-3-2-4-6-14/h2-8,11,15,18-19,23H,9-10,12H2,1H3/t15-,18+,19-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 437.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).