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

C26H32N2O3 — CID 162854004

IUPAC(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCCCOc1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OCC
InChIInChI=1S/C26H32N2O3/c1-5-17-31-22-12-11-19(18-23(22)30-6-2)13-15-26-25(3,4)20-9-7-8-10-21(20)28(26)16-14-24(29)27-26/h7-13,15,18H,5-6,14,16-17H2,1-4H3,(H,27,29)/t26-/m0/s1
InChIKeyYQCUZQHFUZYIQY-SANMLTNESA-N
MW420.55 g/mol
LogP4.90
Rot. Bonds7

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

(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 162854004) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID162854004
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCCCOc1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OCC
InChIInChI=1S/C26H32N2O3/c1-5-17-31-22-12-11-19(18-23(22)30-6-2)13-15-26-25(3,4)20-9-7-8-10-21(20)28(26)16-14-24(29)27-26/h7-13,15,18H,5-6,14,16-17H2,1-4H3,(H,27,29)/t26-/m0/s1
InChIKeyYQCUZQHFUZYIQY-SANMLTNESA-N
XLogP4.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(10aS)-10a-[2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163052041
10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 4836891
(10aR)-10a-[2-(3-methoxy-4-pentoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077879
(10aR)-10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 95371438
10a-[2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3846429
(3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6570470
3a-[(E)-2-(3-ethoxy-4-pentoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6081637
10a-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 6220197
(10aS)-10a-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163078102
10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3776984
(10aR)-10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163084782
(3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 40872738

Frequently Asked Questions

What is the IUPAC name of (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 162854004) is (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CCCOc1ccc(C=C[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OCC.
What is the InChIKey of (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is YQCUZQHFUZYIQY-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-17-31-22-12-11-19(18-23(22)30-6-2)13-15-26-25(3,4)20-9-7-8-10-21(20)28(26)16-14-24(29)27-26/h7-13,15,18H,5-6,14,16-17H2,1-4H3,(H,27,29)/t26-/m0/s1.
What are the key properties of (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 162854004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).