(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

C22H24BrN3O — CID 171156872

IUPAC(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCN(C)c1ccc(C=C[C@]23NC(=O)CN2c2ccc(Br)cc2C3(C)C)cc1
InChIInChI=1S/C22H24BrN3O/c1-21(2)18-13-16(23)7-10-19(18)26-14-20(27)24-22(21,26)12-11-15-5-8-17(9-6-15)25(3)4/h5-13H,14H2,1-4H3,(H,24,27)/t22-/m0/s1
InChIKeyKGZUVUNFFZRBDN-QFIPXVFZSA-N
MW426.36 g/mol
LogP4.15
Rot. Bonds3

About (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 171156872) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID171156872
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCN(C)c1ccc(C=C[C@]23NC(=O)CN2c2ccc(Br)cc2C3(C)C)cc1
InChIInChI=1S/C22H24BrN3O/c1-21(2)18-13-16(23)7-10-19(18)26-14-20(27)24-22(21,26)12-11-15-5-8-17(9-6-15)25(3)4/h5-13H,14H2,1-4H3,(H,24,27)/t22-/m0/s1
InChIKeyKGZUVUNFFZRBDN-QFIPXVFZSA-N
XLogP4.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(3aR)-6-bromo-3a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6582076
(10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 40589242
(3aS)-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 163079947
(3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 40872762
(10aS)-10a-[(Z)-2-[4-(diethylamino)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 92909788
(3aR)-3a-[2-(2-bromophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 162877716
(3aR)-4,4,6-trimethyl-3a-[(E)-2-(2-methylphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 940696
(10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 41003741
3a-[(E)-2-(3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6216818
(3aR)-3a-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 7069885
(3aR)-3a-[(E)-2-(9H-fluoren-2-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6584318
(4R,10aR)-10a-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-4,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 98472174

Frequently Asked Questions

What is the IUPAC name of (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 171156872) is (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CN(C)c1ccc(C=C[C@]23NC(=O)CN2c2ccc(Br)cc2C3(C)C)cc1.
What is the InChIKey of (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is KGZUVUNFFZRBDN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-21(2)18-13-16(23)7-10-19(18)26-14-20(27)24-22(21,26)12-11-15-5-8-17(9-6-15)25(3)4/h5-13H,14H2,1-4H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 426.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 171156872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).