(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C23H25BrN2O2 — CID 162912209

IUPAC(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1ccc(Br)cc1C=C[C@@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C
InChIInChI=1S/C23H25BrN2O2/c1-15-5-7-19-18(13-15)22(2,3)23(25-21(27)10-12-26(19)23)11-9-16-14-17(24)6-8-20(16)28-4/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,27)/t23-/m1/s1
InChIKeyHLGKOGGBRZOVAO-HSZRJFAPSA-N
MW441.37 g/mol
LogP4.79
Rot. Bonds3

About (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 162912209) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID162912209
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Name(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1ccc(Br)cc1C=C[C@@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C
InChIInChI=1S/C23H25BrN2O2/c1-15-5-7-19-18(13-15)22(2,3)23(25-21(27)10-12-26(19)23)11-9-16-14-17(24)6-8-20(16)28-4/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,27)/t23-/m1/s1
InChIKeyHLGKOGGBRZOVAO-HSZRJFAPSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(5-bromo-2-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163078143
10a-[2-(2,3-dimethoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836957
10a-[(E)-2-(4-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216719
10a-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4835214
(10aR)-10a-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 2010350
(10aS)-10a-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7069853
(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
10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4892320
(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 97046396
(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

Frequently Asked Questions

What is the IUPAC name of (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (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) is (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-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]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is COc1ccc(Br)cc1C=C[C@@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C.
What is the InChIKey of (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is HLGKOGGBRZOVAO-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-15-5-7-19-18(13-15)22(2,3)23(25-21(27)10-12-26(19)23)11-9-16-14-17(24)6-8-20(16)28-4/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,27)/t23-/m1/s1.
What are the key properties of (10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aR)-10a-[2-(5-bromo-2-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 441.37 g/mol, XLogP of 4.79, 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]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 162912209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).