(3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol

C16H21BrN2O — CID 22840851

IUPAC(3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
SMILESC/C=C/CN1CC[C@@]2(C)c3cc(O)cc(Br)c3N(C)[C@@H]12
InChIInChI=1S/C16H21BrN2O/c1-4-5-7-19-8-6-16(2)12-9-11(20)10-13(17)14(12)18(3)15(16)19/h4-5,9-10,15,20H,6-8H2,1-3H3/b5-4+/t15-,16-/m0/s1
InChIKeyPXGMFIPDBGVBQY-SWJNODNISA-N
MW337.26 g/mol
LogP3.47
Rot. Bonds2

About (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol

(3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol (PubChem CID 22840851) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol.

Molecular Properties

Compound Name(3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
PubChem CID22840851
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
SMILESC/C=C/CN1CC[C@@]2(C)c3cc(O)cc(Br)c3N(C)[C@@H]12
InChIInChI=1S/C16H21BrN2O/c1-4-5-7-19-8-6-16(2)12-9-11(20)10-13(17)14(12)18(3)15(16)19/h4-5,9-10,15,20H,6-8H2,1-3H3/b5-4+/t15-,16-/m0/s1
InChIKeyPXGMFIPDBGVBQY-SWJNODNISA-N
XLogP3.47
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
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,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol?
The IUPAC name of (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol (CID 22840851) is (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol.
What is the SMILES notation for (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol?
The canonical SMILES for (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol is C/C=C/CN1CC[C@@]2(C)c3cc(O)cc(Br)c3N(C)[C@@H]12.
What is the InChIKey of (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol?
The InChIKey is PXGMFIPDBGVBQY-SWJNODNISA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-4-5-7-19-8-6-16(2)12-9-11(20)10-13(17)14(12)18(3)15(16)19/h4-5,9-10,15,20H,6-8H2,1-3H3/b5-4+/t15-,16-/m0/s1.
What are the key properties of (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol?
(3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol has a molecular weight of 337.26 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-5-bromo-3-[(E)-but-2-enyl]-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol is sourced from PubChem (CID 22840851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).