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

C21H23BrN2O2 — CID 54665010

IUPAC1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
SMILESCN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H]1CO
InChIInChI=1S/C21H23BrN2O2/c1-23-18-8-7-15(22)12-17(18)21-16(19(23)13-25)9-10-24(21)20(26)11-14-5-3-2-4-6-14/h2-8,12,16,19,21,25H,9-11,13H2,1H3/t16-,19-,21-/m1/s1
InChIKeyCDWQQECEQQYKFS-OZOXKJRCSA-N
MW415.33 g/mol
LogP3.39
Rot. Bonds3

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

1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (PubChem CID 54665010) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
PubChem CID54665010
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
SMILESCN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H]1CO
InChIInChI=1S/C21H23BrN2O2/c1-23-18-8-7-15(22)12-17(18)21-16(19(23)13-25)9-10-24(21)20(26)11-14-5-3-2-4-6-14/h2-8,12,16,19,21,25H,9-11,13H2,1H3/t16-,19-,21-/m1/s1
InChIKeyCDWQQECEQQYKFS-OZOXKJRCSA-N
XLogP3.39
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (CID 54665010) is 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone is CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H]1CO.
What is the InChIKey of 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The InChIKey is CDWQQECEQQYKFS-OZOXKJRCSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-23-18-8-7-15(22)12-17(18)21-16(19(23)13-25)9-10-24(21)20(26)11-14-5-3-2-4-6-14/h2-8,12,16,19,21,25H,9-11,13H2,1H3/t16-,19-,21-/m1/s1.
What are the key properties of 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone has a molecular weight of 415.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone is sourced from PubChem (CID 54665010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).