(10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C23H26BrN3O — CID 40589242

IUPAC(10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCN(C)c1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(Br)cc2C3(C)C)cc1
InChIInChI=1S/C23H26BrN3O/c1-22(2)19-15-17(24)7-10-20(19)27-14-12-21(28)25-23(22,27)13-11-16-5-8-18(9-6-16)26(3)4/h5-11,13,15H,12,14H2,1-4H3,(H,25,28)/b13-11+/t23-/m0/s1
InChIKeyOIHKKOMEIAGTHL-BWSGXRDBSA-N
MW440.39 g/mol
LogP4.54
Rot. Bonds3

About (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 40589242) has the molecular formula C23H26BrN3O and a molecular weight of 440.39 g/mol. Its IUPAC name is (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID40589242
Molecular FormulaC23H26BrN3O
Molecular Weight440.39 g/mol
Exact Mass439.13
IUPAC Name(10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCN(C)c1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(Br)cc2C3(C)C)cc1
InChIInChI=1S/C23H26BrN3O/c1-22(2)19-15-17(24)7-10-20(19)27-14-12-21(28)25-23(22,27)13-11-16-5-8-18(9-6-16)26(3)4/h5-11,13,15H,12,14H2,1-4H3,(H,25,28)/b13-11+/t23-/m0/s1
InChIKeyOIHKKOMEIAGTHL-BWSGXRDBSA-N
XLogP4.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.54
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
(3aS)-6-bromo-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 171156872
(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
(3aS)-3a-[2-[4-(dimethylamino)phenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 163079947
(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
10a-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-7,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 73407656
(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 97046396
10a-[(E)-2-(4-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216719
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162912209
10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163078143
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324

Frequently Asked Questions

What is the IUPAC name of (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (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) is (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CN(C)c1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(Br)cc2C3(C)C)cc1.
What is the InChIKey of (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is OIHKKOMEIAGTHL-BWSGXRDBSA-N. The full InChI is InChI=1S/C23H26BrN3O/c1-22(2)19-15-17(24)7-10-20(19)27-14-12-21(28)25-23(22,27)13-11-16-5-8-18(9-6-16)26(3)4/h5-11,13,15H,12,14H2,1-4H3,(H,25,28)/b13-11+/t23-/m0/s1.
What are the key properties of (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 440.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-8-bromo-10a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 40589242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).