(3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one

C18H18N2OS — CID 1274042

IUPAC(3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1cccs1
InChIInChI=1S/C18H18N2OS/c1-17(2)14-7-3-4-8-15(14)20-12-16(21)19-18(17,20)10-9-13-6-5-11-22-13/h3-11H,12H2,1-2H3,(H,19,21)/b10-9+/t18-/m1/s1
InChIKeyUPHBKKIPTKMFFS-QZEKMECESA-N
MW310.42 g/mol
LogP3.39
Rot. Bonds2

About (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one

(3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 1274042) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name(3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID1274042
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name(3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1cccs1
InChIInChI=1S/C18H18N2OS/c1-17(2)14-7-3-4-8-15(14)20-12-16(21)19-18(17,20)10-9-13-6-5-11-22-13/h3-11H,12H2,1-2H3,(H,19,21)/b10-9+/t18-/m1/s1
InChIKeyUPHBKKIPTKMFFS-QZEKMECESA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
(3aS)-4,4-dimethyl-3a-[(E)-2-(2-methylphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 2029427
3a-[2-(2-chlorophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 3804565
(3aR)-3a-[2-(2-bromophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 162877716
(3aS)-3a-[(E)-2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 2003217
3a-[2-(1H-indol-3-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 3553271
(3aR)-3a-[(E)-2-(9H-fluoren-2-yl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6584318
(3aR)-4,4-dimethyl-3a-[(E)-2-(2-propoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 7069769
(3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 7707369
(3aS)-3a-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6570470
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 (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 1274042) is (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1cccs1.
What is the InChIKey of (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is UPHBKKIPTKMFFS-QZEKMECESA-N. The full InChI is InChI=1S/C18H18N2OS/c1-17(2)14-7-3-4-8-15(14)20-12-16(21)19-18(17,20)10-9-13-6-5-11-22-13/h3-11H,12H2,1-2H3,(H,19,21)/b10-9+/t18-/m1/s1.
What are the key properties of (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one?
(3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 310.42 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 1274042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).