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

C27H26N2O2 — CID 7707369

IUPAC(3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O2/c1-26(2)23-10-6-7-11-24(23)29-18-25(30)28-27(26,29)17-16-20-12-14-22(15-13-20)31-19-21-8-4-3-5-9-21/h3-17H,18-19H2,1-2H3,(H,28,30)/b17-16+/t27-/m1/s1
InChIKeyHZKBAAWJGMMBIJ-NUKGXUILSA-N
MW410.52 g/mol
LogP4.90
Rot. Bonds5

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

(3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 7707369) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name(3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID7707369
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O2/c1-26(2)23-10-6-7-11-24(23)29-18-25(30)28-27(26,29)17-16-20-12-14-22(15-13-20)31-19-21-8-4-3-5-9-21/h3-17H,18-19H2,1-2H3,(H,28,30)/b17-16+/t27-/m1/s1
InChIKeyHZKBAAWJGMMBIJ-NUKGXUILSA-N
XLogP4.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR)-3a-[(E)-2-(3-ethoxy-4-phenylmethoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 40872738
(10aS)-10,10-dimethyl-10a-[(Z)-2-(3-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 2043943
(10aR)-10,10-dimethyl-10a-[2-(4-prop-2-enoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163077767
3a-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6216680
3a-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 6225028
(3aR)-3a-[2-(2-bromophenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 162877716
(3aR)-4,4-dimethyl-3a-[(E)-2-thiophen-2-ylethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one
CID 1274042
(10aS)-10,10-dimethyl-10a-[2-(4-propan-2-ylphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 163082324
10a-[2-(2-butoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3776984
10a-[2-(3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 3344612
(10aS)-10a-[(E)-2-[(5R)-5-(4-ethoxyphenyl)-2-phenyl-1,5-dihydropyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 41010890
(10aS)-10a-[2-(3-ethoxy-4-propoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 162854004

Frequently Asked Questions

What is the IUPAC name of (3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of (3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 7707369) is (3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for (3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for (3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CC(=O)N[C@]21/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is HZKBAAWJGMMBIJ-NUKGXUILSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-26(2)23-10-6-7-11-24(23)29-18-25(30)28-27(26,29)17-16-20-12-14-22(15-13-20)31-19-21-8-4-3-5-9-21/h3-17H,18-19H2,1-2H3,(H,28,30)/b17-16+/t27-/m1/s1.
What are the key properties of (3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one?
(3aR)-4,4-dimethyl-3a-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 410.52 g/mol, XLogP of 4.90, 5 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-(4-phenylmethoxyphenyl)ethenyl]-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 7707369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).