[(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone

C16H16BrNO3 — CID 135011232

IUPAC[(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc2c(cc1Br)OCO2)N1CC[C@H]2CCC=C[C@H]21
InChIInChI=1S/C16H16BrNO3/c17-12-8-15-14(20-9-21-15)7-11(12)16(19)18-6-5-10-3-1-2-4-13(10)18/h2,4,7-8,10,13H,1,3,5-6,9H2/t10-,13-/m1/s1
InChIKeyHVOHCAVTACYFLO-ZWNOBZJWSA-N
MW350.21 g/mol
LogP3.36
Rot. Bonds1

About [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone

[(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone (PubChem CID 135011232) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone
PubChem CID135011232
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name[(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc2c(cc1Br)OCO2)N1CC[C@H]2CCC=C[C@H]21
InChIInChI=1S/C16H16BrNO3/c17-12-8-15-14(20-9-21-15)7-11(12)16(19)18-6-5-10-3-1-2-4-13(10)18/h2,4,7-8,10,13H,1,3,5-6,9H2/t10-,13-/m1/s1
InChIKeyHVOHCAVTACYFLO-ZWNOBZJWSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone (CID 135011232) is [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone is O=C(c1cc2c(cc1Br)OCO2)N1CC[C@H]2CCC=C[C@H]21.
What is the InChIKey of [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone?
The InChIKey is HVOHCAVTACYFLO-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-12-8-15-14(20-9-21-15)7-11(12)16(19)18-6-5-10-3-1-2-4-13(10)18/h2,4,7-8,10,13H,1,3,5-6,9H2/t10-,13-/m1/s1.
What are the key properties of [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone?
[(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone has a molecular weight of 350.21 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-2,3,3a,4,5,7a-hexahydroindol-1-yl]-(6-bromo-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 135011232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).