(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C22H23BrN2O2 — CID 163078143

IUPAC(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1ccc(Br)cc1C=C[C@@]12NC(=O)CCN1c1ccccc1C2(C)C
InChIInChI=1S/C22H23BrN2O2/c1-21(2)17-6-4-5-7-18(17)25-13-11-20(26)24-22(21,25)12-10-15-14-16(23)8-9-19(15)27-3/h4-10,12,14H,11,13H2,1-3H3,(H,24,26)/t22-/m1/s1
InChIKeyQLWGWIPAZYWBTI-JOCHJYFZSA-N
MW427.34 g/mol
LogP4.48
Rot. Bonds3

About (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 163078143) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID163078143
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1ccc(Br)cc1C=C[C@@]12NC(=O)CCN1c1ccccc1C2(C)C
InChIInChI=1S/C22H23BrN2O2/c1-21(2)17-6-4-5-7-18(17)25-13-11-20(26)24-22(21,25)12-10-15-14-16(23)8-9-19(15)27-3/h4-10,12,14H,11,13H2,1-3H3,(H,24,26)/t22-/m1/s1
InChIKeyQLWGWIPAZYWBTI-JOCHJYFZSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one with MolForge

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Related Compounds

(10aR)-10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6587261
10a-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6287873
(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
(10aS)-10a-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 2023796
(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163018382
(3aS)-3a-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 40872762
(10aR)-10a-[2-(3-methoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077879
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
10a-[2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3846429
(10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 95371438
(10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163078102
(10aR)-10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163084782

Frequently Asked Questions

What is the IUPAC name of (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 163078143) is (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is COc1ccc(Br)cc1C=C[C@@]12NC(=O)CCN1c1ccccc1C2(C)C.
What is the InChIKey of (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is QLWGWIPAZYWBTI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-21(2)17-6-4-5-7-18(17)25-13-11-20(26)24-22(21,25)12-10-15-14-16(23)8-9-19(15)27-3/h4-10,12,14H,11,13H2,1-3H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 427.34 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 163078143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).