(3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one

C21H27BrN2O — CID 11574941

IUPAC(3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESCC(C)=CCN1c2cc(Br)ccc2[C@]2(CC=C(C)C)CC(=O)N(C)[C@H]12
InChIInChI=1S/C21H27BrN2O/c1-14(2)8-10-21-13-19(25)23(5)20(21)24(11-9-15(3)4)18-12-16(22)6-7-17(18)21/h6-9,12,20H,10-11,13H2,1-5H3/t20-,21+/m1/s1
InChIKeyUKUFKGOAWMVCIL-RTWAWAEBSA-N
MW403.36 g/mol
LogP5.02
Rot. Bonds4

About (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one

(3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one (PubChem CID 11574941) has the molecular formula C21H27BrN2O and a molecular weight of 403.36 g/mol. Its IUPAC name is (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one.

Molecular Properties

Compound Name(3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
PubChem CID11574941
Molecular FormulaC21H27BrN2O
Molecular Weight403.36 g/mol
Exact Mass402.13
IUPAC Name(3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESCC(C)=CCN1c2cc(Br)ccc2[C@]2(CC=C(C)C)CC(=O)N(C)[C@H]12
InChIInChI=1S/C21H27BrN2O/c1-14(2)8-10-21-13-19(25)23(5)20(21)24(11-9-15(3)4)18-12-16(22)6-7-17(18)21/h6-9,12,20H,10-11,13H2,1-5H3/t20-,21+/m1/s1
InChIKeyUKUFKGOAWMVCIL-RTWAWAEBSA-N
XLogP5.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.02
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 (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The IUPAC name of (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one (CID 11574941) is (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one.
What is the SMILES notation for (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The canonical SMILES for (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one is CC(C)=CCN1c2cc(Br)ccc2[C@]2(CC=C(C)C)CC(=O)N(C)[C@H]12.
What is the InChIKey of (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The InChIKey is UKUFKGOAWMVCIL-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H27BrN2O/c1-14(2)8-10-21-13-19(25)23(5)20(21)24(11-9-15(3)4)18-12-16(22)6-7-17(18)21/h6-9,12,20H,10-11,13H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
(3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one has a molecular weight of 403.36 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one is sourced from PubChem (CID 11574941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).