5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

C27H28Cl2N2O2 — CID 22038458

IUPAC5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1cccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)c1
InChIInChI=1S/C27H28Cl2N2O2/c1-17-25-24(13-14-30(27(25)32)20-8-4-3-5-9-20)31(23-12-11-19(28)16-22(23)29)26(17)18-7-6-10-21(15-18)33-2/h6-7,10-12,15-16,20H,3-5,8-9,13-14H2,1-2H3
InChIKeyJYVKVIJURYEURY-UHFFFAOYSA-N
MW483.44 g/mol
LogP7.10
Rot. Bonds4

About 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 22038458) has the molecular formula C27H28Cl2N2O2 and a molecular weight of 483.44 g/mol. Its IUPAC name is 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
PubChem CID22038458
Molecular FormulaC27H28Cl2N2O2
Molecular Weight483.44 g/mol
Exact Mass482.15
IUPAC Name5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1cccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)c1
InChIInChI=1S/C27H28Cl2N2O2/c1-17-25-24(13-14-30(27(25)32)20-8-4-3-5-9-20)31(23-12-11-19(28)16-22(23)29)26(17)18-7-6-10-21(15-18)33-2/h6-7,10-12,15-16,20H,3-5,8-9,13-14H2,1-2H3
InChIKeyJYVKVIJURYEURY-UHFFFAOYSA-N
XLogP7.10
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one (CID 22038458) is 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one is COc1cccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)c1.
What is the InChIKey of 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is JYVKVIJURYEURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2/c1-17-25-24(13-14-30(27(25)32)20-8-4-3-5-9-20)31(23-12-11-19(28)16-22(23)29)26(17)18-7-6-10-21(15-18)33-2/h6-7,10-12,15-16,20H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 483.44 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-3-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 22038458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).