3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

C30H31ClN2O3 — CID 6225453

IUPAC3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCCOc1cc(/C=C/C23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN2O3/c1-5-35-27-17-21(9-13-26(27)36-19-22-7-10-23(31)11-8-22)14-15-30-29(3,4)24-16-20(2)6-12-25(24)33(30)18-28(34)32-30/h6-17H,5,18-19H2,1-4H3,(H,32,34)/b15-14+
InChIKeyIEVJOPDVCJAQQE-CCEZHUSRSA-N
MW503.04 g/mol
LogP6.26
Rot. Bonds7

About 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one

3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (PubChem CID 6225453) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.

Molecular Properties

Compound Name3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
PubChem CID6225453
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
SMILESCCOc1cc(/C=C/C23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN2O3/c1-5-35-27-17-21(9-13-26(27)36-19-22-7-10-23(31)11-8-22)14-15-30-29(3,4)24-16-20(2)6-12-25(24)33(30)18-28(34)32-30/h6-17H,5,18-19H2,1-4H3,(H,32,34)/b15-14+
InChIKeyIEVJOPDVCJAQQE-CCEZHUSRSA-N
XLogP6.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The IUPAC name of 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one (CID 6225453) is 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one.
What is the SMILES notation for 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The canonical SMILES for 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is CCOc1cc(/C=C/C23NC(=O)CN2c2ccc(C)cc2C3(C)C)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
The InChIKey is IEVJOPDVCJAQQE-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-5-35-27-17-21(9-13-26(27)36-19-22-7-10-23(31)11-8-22)14-15-30-29(3,4)24-16-20(2)6-12-25(24)33(30)18-28(34)32-30/h6-17H,5,18-19H2,1-4H3,(H,32,34)/b15-14+.
What are the key properties of 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one?
3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one has a molecular weight of 503.04 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-4,4,6-trimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one is sourced from PubChem (CID 6225453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).