(1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one

C19H27BrN2OSi — CID 102086899

IUPAC(1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one
SMILESCC(C)=CC[C@@]12c3ccc(Br)cc3N[C@@H]1N(C)C(=O)[C@@H]2[Si](C)(C)C
InChIInChI=1S/C19H27BrN2OSi/c1-12(2)9-10-19-14-8-7-13(20)11-15(14)21-18(19)22(3)17(23)16(19)24(4,5)6/h7-9,11,16,18,21H,10H2,1-6H3/t16-,18+,19-/m0/s1
InChIKeyBCHQNFDRYBHMSH-UHOSZYNNSA-N
MW407.43 g/mol
LogP4.98
Rot. Bonds3

About (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one

(1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one (PubChem CID 102086899) has the molecular formula C19H27BrN2OSi and a molecular weight of 407.43 g/mol. Its IUPAC name is (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one.

Molecular Properties

Compound Name(1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one
PubChem CID102086899
Molecular FormulaC19H27BrN2OSi
Molecular Weight407.43 g/mol
Exact Mass406.11
IUPAC Name(1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one
SMILESCC(C)=CC[C@@]12c3ccc(Br)cc3N[C@@H]1N(C)C(=O)[C@@H]2[Si](C)(C)C
InChIInChI=1S/C19H27BrN2OSi/c1-12(2)9-10-19-14-8-7-13(20)11-15(14)21-18(19)22(3)17(23)16(19)24(4,5)6/h7-9,11,16,18,21H,10H2,1-6H3/t16-,18+,19-/m0/s1
InChIKeyBCHQNFDRYBHMSH-UHOSZYNNSA-N
XLogP4.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Flustramine F
CID 44557710
(3R)-6-bromo-3-[2-(methylamino)ethyl]-3-(2-methylbut-3-en-2-yl)-1H-indol-2-one
CID 162644569
Flustramide A
CID 11524209
(3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
CID 11574941
6-Bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
CID 23425096
Flustramide B
CID 101118456
(3aS,8bS)-3-methyl-8b-(3-methylbut-2-enyl)-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one
CID 21669772
2-[(3R)-6-bromo-3-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
CID 11502625
2-[(3S)-6-bromo-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
CID 101395664
(3aR,8bS)-3-methyl-8b-phenyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one
CID 102485741
(3aS,8bS)-7-bromo-3-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-2-one
CID 134938462
(3aR,8bS)-3-benzyl-8b-(4-bromophenyl)-4-methyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
CID 134945962

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one?
The IUPAC name of (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one (CID 102086899) is (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one.
What is the SMILES notation for (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one?
The canonical SMILES for (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one is CC(C)=CC[C@@]12c3ccc(Br)cc3N[C@@H]1N(C)C(=O)[C@@H]2[Si](C)(C)C.
What is the InChIKey of (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one?
The InChIKey is BCHQNFDRYBHMSH-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H27BrN2OSi/c1-12(2)9-10-19-14-8-7-13(20)11-15(14)21-18(19)22(3)17(23)16(19)24(4,5)6/h7-9,11,16,18,21H,10H2,1-6H3/t16-,18+,19-/m0/s1.
What are the key properties of (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one?
(1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one has a molecular weight of 407.43 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8bR)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1-trimethylsilyl-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-2-one is sourced from PubChem (CID 102086899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).