10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C21H21BrN2O — CID 5289868

IUPAC10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)NC21/C=C/c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O/c1-20(2)17-5-3-4-6-18(17)24-14-12-19(25)23-21(20,24)13-11-15-7-9-16(22)10-8-15/h3-11,13H,12,14H2,1-2H3,(H,23,25)/b13-11+
InChIKeyFFCYDPVVIIJFAT-ACCUITESSA-N
MW397.32 g/mol
LogP4.48
Rot. Bonds2

About 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 5289868) has the molecular formula C21H21BrN2O and a molecular weight of 397.32 g/mol. Its IUPAC name is 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID5289868
Molecular FormulaC21H21BrN2O
Molecular Weight397.32 g/mol
Exact Mass396.08
IUPAC Name10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)NC21/C=C/c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O/c1-20(2)17-5-3-4-6-18(17)24-14-12-19(25)23-21(20,24)13-11-15-7-9-16(22)10-8-15/h3-11,13H,12,14H2,1-2H3,(H,23,25)/b13-11+
InChIKeyFFCYDPVVIIJFAT-ACCUITESSA-N
XLogP4.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 5289868) is 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CCC(=O)NC21/C=C/c1ccc(Br)cc1.
What is the InChIKey of 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is FFCYDPVVIIJFAT-ACCUITESSA-N. The full InChI is InChI=1S/C21H21BrN2O/c1-20(2)17-5-3-4-6-18(17)24-14-12-19(25)23-21(20,24)13-11-15-7-9-16(22)10-8-15/h3-11,13H,12,14H2,1-2H3,(H,23,25)/b13-11+.
What are the key properties of 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 397.32 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-[(E)-2-(4-bromophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 5289868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).