1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone

C16H21BrN2O — CID 101434783

IUPAC1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CCN(C)[C@H]2C[C@H]1c1ccccc1Br
InChIInChI=1S/C16H21BrN2O/c1-11(20)19-10-12-7-8-18(2)15(12)9-16(19)13-5-3-4-6-14(13)17/h3-6,12,15-16H,7-10H2,1-2H3/t12-,15+,16+/m1/s1
InChIKeyYMDRFHFFDQDYPS-KCXAZCMYSA-N
MW337.26 g/mol
LogP3.06
Rot. Bonds1

About 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone

1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone (PubChem CID 101434783) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
PubChem CID101434783
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CCN(C)[C@H]2C[C@H]1c1ccccc1Br
InChIInChI=1S/C16H21BrN2O/c1-11(20)19-10-12-7-8-18(2)15(12)9-16(19)13-5-3-4-6-14(13)17/h3-6,12,15-16H,7-10H2,1-2H3/t12-,15+,16+/m1/s1
InChIKeyYMDRFHFFDQDYPS-KCXAZCMYSA-N
XLogP3.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone (CID 101434783) is 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone is CC(=O)N1C[C@H]2CCN(C)[C@H]2C[C@H]1c1ccccc1Br.
What is the InChIKey of 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is YMDRFHFFDQDYPS-KCXAZCMYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-11(20)19-10-12-7-8-18(2)15(12)9-16(19)13-5-3-4-6-14(13)17/h3-6,12,15-16H,7-10H2,1-2H3/t12-,15+,16+/m1/s1.
What are the key properties of 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 337.26 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-6-(2-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 101434783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).