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

C22H22Cl2N2O — CID 4892320

IUPAC10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCc1ccc2c(c1)C(C)(C)C1(C=Cc3cccc(Cl)c3Cl)NC(=O)CCN21
InChIInChI=1S/C22H22Cl2N2O/c1-14-7-8-18-16(13-14)21(2,3)22(25-19(27)10-12-26(18)22)11-9-15-5-4-6-17(23)20(15)24/h4-9,11,13H,10,12H2,1-3H3,(H,25,27)
InChIKeyMXNXODFIRNZDGU-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.33
Rot. Bonds2

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

10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 4892320) has the molecular formula C22H22Cl2N2O and a molecular weight of 401.34 g/mol. Its IUPAC name is 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID4892320
Molecular FormulaC22H22Cl2N2O
Molecular Weight401.34 g/mol
Exact Mass400.11
IUPAC Name10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCc1ccc2c(c1)C(C)(C)C1(C=Cc3cccc(Cl)c3Cl)NC(=O)CCN21
InChIInChI=1S/C22H22Cl2N2O/c1-14-7-8-18-16(13-14)21(2,3)22(25-19(27)10-12-26(18)22)11-9-15-5-4-6-17(23)20(15)24/h4-9,11,13H,10,12H2,1-3H3,(H,25,27)
InChIKeyMXNXODFIRNZDGU-UHFFFAOYSA-N
XLogP5.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

10a-[2-(2,3-dimethoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836957
(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
(10aS)-10a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6583200
(3aR)-4,4,6-trimethyl-3a-[(E)-2-(2-methylphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 940696
(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
8,10,10-trimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3832558
(10aS)-10a-[(E)-2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7367758
10a-[2-(2,4-dichlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4561562
8,10,10-trimethyl-10a-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4889001
3a-[2-(2-fluorophenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 4887764

Frequently Asked Questions

What is the IUPAC name of 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 4892320) is 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is Cc1ccc2c(c1)C(C)(C)C1(C=Cc3cccc(Cl)c3Cl)NC(=O)CCN21.
What is the InChIKey of 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is MXNXODFIRNZDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O/c1-14-7-8-18-16(13-14)21(2,3)22(25-19(27)10-12-26(18)22)11-9-15-5-4-6-17(23)20(15)24/h4-9,11,13H,10,12H2,1-3H3,(H,25,27).
What are the key properties of 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 401.34 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 4892320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).