(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline

C18H18Br2N2 — CID 153287557

IUPAC(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline
SMILESC[C@@]12CN(c3ccc(Br)cc3)c3ccc(Br)cc3[C@@H]1CCN2
InChIInChI=1S/C18H18Br2N2/c1-18-11-22(14-5-2-12(19)3-6-14)17-7-4-13(20)10-15(17)16(18)8-9-21-18/h2-7,10,16,21H,8-9,11H2,1H3/t16-,18+/m0/s1
InChIKeyPDEWFHSOYCUZAW-FUHWJXTLSA-N
MW422.16 g/mol
LogP5.20
Rot. Bonds1

About (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline

(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline (PubChem CID 153287557) has the molecular formula C18H18Br2N2 and a molecular weight of 422.16 g/mol. Its IUPAC name is (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline.

Molecular Properties

Compound Name(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline
PubChem CID153287557
Molecular FormulaC18H18Br2N2
Molecular Weight422.16 g/mol
Exact Mass419.98
IUPAC Name(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline
SMILESC[C@@]12CN(c3ccc(Br)cc3)c3ccc(Br)cc3[C@@H]1CCN2
InChIInChI=1S/C18H18Br2N2/c1-18-11-22(14-5-2-12(19)3-6-14)17-7-4-13(20)10-15(17)16(18)8-9-21-18/h2-7,10,16,21H,8-9,11H2,1H3/t16-,18+/m0/s1
InChIKeyPDEWFHSOYCUZAW-FUHWJXTLSA-N
XLogP5.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.16
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline?
The IUPAC name of (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline (CID 153287557) is (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline.
What is the SMILES notation for (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline?
The canonical SMILES for (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline is C[C@@]12CN(c3ccc(Br)cc3)c3ccc(Br)cc3[C@@H]1CCN2.
What is the InChIKey of (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline?
The InChIKey is PDEWFHSOYCUZAW-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H18Br2N2/c1-18-11-22(14-5-2-12(19)3-6-14)17-7-4-13(20)10-15(17)16(18)8-9-21-18/h2-7,10,16,21H,8-9,11H2,1H3/t16-,18+/m0/s1.
What are the key properties of (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline?
(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline has a molecular weight of 422.16 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline is sourced from PubChem (CID 153287557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).