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

C28H28N2O — CID 97046396

IUPAC(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCc1ccc2c(c1)C(C)(C)[C@@]1(/C=C\c3ccc(-c4ccccc4)cc3)NC(=O)CCN21
InChIInChI=1S/C28H28N2O/c1-20-9-14-25-24(19-20)27(2,3)28(29-26(31)16-18-30(25)28)17-15-21-10-12-23(13-11-21)22-7-5-4-6-8-22/h4-15,17,19H,16,18H2,1-3H3,(H,29,31)/b17-15-/t28-/m0/s1
InChIKeyRROWJIDBOKEPEV-TVPNILDHSA-N
MW408.55 g/mol
LogP5.69
Rot. Bonds3

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

(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 97046396) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID97046396
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCc1ccc2c(c1)C(C)(C)[C@@]1(/C=C\c3ccc(-c4ccccc4)cc3)NC(=O)CCN21
InChIInChI=1S/C28H28N2O/c1-20-9-14-25-24(19-20)27(2,3)28(29-26(31)16-18-30(25)28)17-15-21-10-12-23(13-11-21)22-7-5-4-6-8-22/h4-15,17,19H,16,18H2,1-3H3,(H,29,31)/b17-15-/t28-/m0/s1
InChIKeyRROWJIDBOKEPEV-TVPNILDHSA-N
XLogP5.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
10a-[(E)-2-(4-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216719
(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
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
10a-[2-(2,3-dichlorophenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4892320
10a-[2-(2,3-dimethoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836957
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
10a-[(E)-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216869
10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836891
10a-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4834577
(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

Frequently Asked Questions

What is the IUPAC name of (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 97046396) is (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is Cc1ccc2c(c1)C(C)(C)[C@@]1(/C=C\c3ccc(-c4ccccc4)cc3)NC(=O)CCN21.
What is the InChIKey of (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is RROWJIDBOKEPEV-TVPNILDHSA-N. The full InChI is InChI=1S/C28H28N2O/c1-20-9-14-25-24(19-20)27(2,3)28(29-26(31)16-18-30(25)28)17-15-21-10-12-23(13-11-21)22-7-5-4-6-8-22/h4-15,17,19H,16,18H2,1-3H3,(H,29,31)/b17-15-/t28-/m0/s1.
What are the key properties of (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 408.55 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 97046396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).