1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone

C18H23BrN2O — CID 44557710

IUPAC1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone
SMILESC=CC(C)(C)[C@@]12CCN(C)[C@@H]1N(C(C)=O)c1cc(Br)ccc12
InChIInChI=1S/C18H23BrN2O/c1-6-17(3,4)18-9-10-20(5)16(18)21(12(2)22)15-11-13(19)7-8-14(15)18/h6-8,11,16H,1,9-10H2,2-5H3/t16-,18-/m1/s1
InChIKeyFDLDLVGSFPJRLS-SJLPKXTDSA-N
MW363.30 g/mol
LogP3.93
Rot. Bonds2

About 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone

1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone (PubChem CID 44557710) has the molecular formula C18H23BrN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone
PubChem CID44557710
Molecular FormulaC18H23BrN2O
Molecular Weight363.30 g/mol
Exact Mass362.10
IUPAC Name1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone
SMILESC=CC(C)(C)[C@@]12CCN(C)[C@@H]1N(C(C)=O)c1cc(Br)ccc12
InChIInChI=1S/C18H23BrN2O/c1-6-17(3,4)18-9-10-20(5)16(18)21(12(2)22)15-11-13(19)7-8-14(15)18/h6-8,11,16H,1,9-10H2,2-5H3/t16-,18-/m1/s1
InChIKeyFDLDLVGSFPJRLS-SJLPKXTDSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone (CID 44557710) is 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone is C=CC(C)(C)[C@@]12CCN(C)[C@@H]1N(C(C)=O)c1cc(Br)ccc12.
What is the InChIKey of 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone?
The InChIKey is FDLDLVGSFPJRLS-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H23BrN2O/c1-6-17(3,4)18-9-10-20(5)16(18)21(12(2)22)15-11-13(19)7-8-14(15)18/h6-8,11,16H,1,9-10H2,2-5H3/t16-,18-/m1/s1.
What are the key properties of 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone?
1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone has a molecular weight of 363.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone is sourced from PubChem (CID 44557710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).