(E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one

C26H22ClN3O3 — CID 146371485

IUPAC(E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccc(Cl)cc3)nc3ccccn13)C2
InChIInChI=1S/C26H22ClN3O3/c1-32-22-13-18-15-29(16-19(18)14-23(22)33-2)25(31)11-10-21-26(17-6-8-20(27)9-7-17)28-24-5-3-4-12-30(21)24/h3-14H,15-16H2,1-2H3/b11-10+
InChIKeyVYILYLOAUBWDSD-ZHACJKMWSA-N
MW459.93 g/mol
LogP5.23
Rot. Bonds5

About (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one

(E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one (PubChem CID 146371485) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one
PubChem CID146371485
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name(E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccc(Cl)cc3)nc3ccccn13)C2
InChIInChI=1S/C26H22ClN3O3/c1-32-22-13-18-15-29(16-19(18)14-23(22)33-2)25(31)11-10-21-26(17-6-8-20(27)9-7-17)28-24-5-3-4-12-30(21)24/h3-14H,15-16H2,1-2H3/b11-10+
InChIKeyVYILYLOAUBWDSD-ZHACJKMWSA-N
XLogP5.23
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one (CID 146371485) is (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one is COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccc(Cl)cc3)nc3ccccn13)C2.
What is the InChIKey of (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one?
The InChIKey is VYILYLOAUBWDSD-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-32-22-13-18-15-29(16-19(18)14-23(22)33-2)25(31)11-10-21-26(17-6-8-20(27)9-7-17)28-24-5-3-4-12-30(21)24/h3-14H,15-16H2,1-2H3/b11-10+.
What are the key properties of (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one?
(E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one has a molecular weight of 459.93 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 146371485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).