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

C26H30N2O3 — CID 162846181

IUPACmethyl 2-[4-[2-[(10aR)-10,10-dimethyl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]indol-10a-yl]ethenyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(C=C[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1
InChIInChI=1S/C26H30N2O3/c1-24(2,23(30)31-5)19-12-10-18(11-13-19)14-16-26-25(3,4)20-8-6-7-9-21(20)28(26)17-15-22(29)27-26/h6-14,16H,15,17H2,1-5H3,(H,27,29)/t26-/m1/s1
InChIKeyGCJCYCZUPRWVJA-AREMUKBSSA-N
MW418.54 g/mol
LogP4.16
Rot. Bonds4

About 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

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 (PubChem CID 162846181) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(10aR)-10,10-dimethyl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]indol-10a-yl]ethenyl]phenyl]-2-methylpropanoate
PubChem CID162846181
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Namemethyl 2-[4-[2-[(10aR)-10,10-dimethyl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]indol-10a-yl]ethenyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(C=C[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1
InChIInChI=1S/C26H30N2O3/c1-24(2,23(30)31-5)19-12-10-18(11-13-19)14-16-26-25(3,4)20-8-6-7-9-21(20)28(26)17-15-22(29)27-26/h6-14,16H,15,17H2,1-5H3,(H,27,29)/t26-/m1/s1
InChIKeyGCJCYCZUPRWVJA-AREMUKBSSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10,10-dimethyl-10a-[2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5202622
(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-(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
(10aS)-10,10-dimethyl-10a-[2-(9-methylcarbazol-3-yl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162924100
(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)-8,10,10-trimethyl-10a-[(Z)-2-(4-phenylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 97046396
(10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 7524608
10a-[(E)-2-(4-methoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6216719
10,10-dimethyl-10a-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 5290102
10,10-dimethyl-10a-(2-thiophen-2-ylethenyl)-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 629675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)(C)c1ccc(C=C[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is GCJCYCZUPRWVJA-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-24(2,23(30)31-5)19-12-10-18(11-13-19)14-16-26-25(3,4)20-8-6-7-9-21(20)28(26)17-15-22(29)27-26/h6-14,16H,15,17H2,1-5H3,(H,27,29)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 418.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162846181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).