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

C27H26N2O — CID 5202622

IUPAC10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)NC21C=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O/c1-26(2)23-10-6-7-11-24(23)29-19-17-25(30)28-27(26,29)18-16-20-12-14-22(15-13-20)21-8-4-3-5-9-21/h3-16,18H,17,19H2,1-2H3,(H,28,30)
InChIKeyFDVRUXUEIOSFPB-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.38
Rot. Bonds3

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

10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 5202622) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID5202622
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)NC21C=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O/c1-26(2)23-10-6-7-11-24(23)29-19-17-25(30)28-27(26,29)18-16-20-12-14-22(15-13-20)21-8-4-3-5-9-21/h3-16,18H,17,19H2,1-2H3,(H,28,30)
InChIKeyFDVRUXUEIOSFPB-UHFFFAOYSA-N
XLogP5.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-yloxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163089766
(10aR)-10,10-dimethyl-10a-[2-(4-prop-2-enoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077767
(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162924100
methyl 2-[4-[2-[(10aR)-10,10-dimethyl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]indol-10a-yl]ethenyl]phenyl]-2-methylpropanoate
CID 162846181
(10aS)-10,10-dimethyl-10a-[2-(3,4,5-trimethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163018382
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
10,10-dimethyl-10a-(2-thiophen-2-ylethenyl)-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 629675
10,10-dimethyl-10a-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5290102
(10aR)-10,10-dimethyl-10a-[2-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163023687
(10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 2043943

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 5202622) is 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CCC(=O)NC21C=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is FDVRUXUEIOSFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c1-26(2)23-10-6-7-11-24(23)29-19-17-25(30)28-27(26,29)18-16-20-12-14-22(15-13-20)21-8-4-3-5-9-21/h3-16,18H,17,19H2,1-2H3,(H,28,30).
What are the key properties of 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 394.52 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 5202622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).