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

C21H27BrN2O — CID 23425096

IUPAC6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESC=CC(C)(C)C12CC(=O)N(C)C1N(CC=C(C)C)c1cc(Br)ccc12
InChIInChI=1S/C21H27BrN2O/c1-7-20(4,5)21-13-18(25)23(6)19(21)24(11-10-14(2)3)17-12-15(22)8-9-16(17)21/h7-10,12,19H,1,11,13H2,2-6H3
InChIKeyKZILSQFDRARYBL-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.87
Rot. Bonds4

About 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

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 (PubChem CID 23425096) has the molecular formula C21H27BrN2O and a molecular weight of 403.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
PubChem CID23425096
Molecular FormulaC21H27BrN2O
Molecular Weight403.36 g/mol
Exact Mass402.13
IUPAC Name6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESC=CC(C)(C)C12CC(=O)N(C)C1N(CC=C(C)C)c1cc(Br)ccc12
InChIInChI=1S/C21H27BrN2O/c1-7-20(4,5)21-13-18(25)23(6)19(21)24(11-10-14(2)3)17-12-15(22)8-9-16(17)21/h7-10,12,19H,1,11,13H2,2-6H3
InChIKeyKZILSQFDRARYBL-UHFFFAOYSA-N
XLogP4.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.87
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C)(C)C12CC(=O)N(C)C1N(CC=C(C)C)c1cc(Br)ccc12.
What is the InChIKey of 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?
The InChIKey is KZILSQFDRARYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O/c1-7-20(4,5)21-13-18(25)23(6)19(21)24(11-10-14(2)3)17-12-15(22)8-9-16(17)21/h7-10,12,19H,1,11,13H2,2-6H3.
What are the key properties of 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?
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 has a molecular weight of 403.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23425096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).