ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate

C31H29ClN2O5 — CID 159264060

IUPACethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(CC(=O)C(C(C)C)n3cc(OC)c(-c4cc(Cl)ccc4C#N)cc3=O)cc2C1
InChIInChI=1S/C31H29ClN2O5/c1-5-39-31(37)23-12-20-7-6-19(10-22(20)13-23)11-27(35)30(18(2)3)34-17-28(38-4)26(15-29(34)36)25-14-24(32)9-8-21(25)16-33/h6-10,12,14-15,17-18,30H,5,11,13H2,1-4H3
InChIKeyKWWITYGPTKSKFZ-UHFFFAOYSA-N
MW545.04 g/mol
LogP5.56
Rot. Bonds9

About ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate

ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate (PubChem CID 159264060) has the molecular formula C31H29ClN2O5 and a molecular weight of 545.04 g/mol. Its IUPAC name is ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate
PubChem CID159264060
Molecular FormulaC31H29ClN2O5
Molecular Weight545.04 g/mol
Exact Mass544.18
IUPAC Nameethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(CC(=O)C(C(C)C)n3cc(OC)c(-c4cc(Cl)ccc4C#N)cc3=O)cc2C1
InChIInChI=1S/C31H29ClN2O5/c1-5-39-31(37)23-12-20-7-6-19(10-22(20)13-23)11-27(35)30(18(2)3)34-17-28(38-4)26(15-29(34)36)25-14-24(32)9-8-21(25)16-33/h6-10,12,14-15,17-18,30H,5,11,13H2,1-4H3
InChIKeyKWWITYGPTKSKFZ-UHFFFAOYSA-N
XLogP5.56
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate?
The IUPAC name of ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate (CID 159264060) is ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate is CCOC(=O)C1=Cc2ccc(CC(=O)C(C(C)C)n3cc(OC)c(-c4cc(Cl)ccc4C#N)cc3=O)cc2C1.
What is the InChIKey of ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate?
The InChIKey is KWWITYGPTKSKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O5/c1-5-39-31(37)23-12-20-7-6-19(10-22(20)13-23)11-27(35)30(18(2)3)34-17-28(38-4)26(15-29(34)36)25-14-24(32)9-8-21(25)16-33/h6-10,12,14-15,17-18,30H,5,11,13H2,1-4H3.
What are the key properties of ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate?
ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate has a molecular weight of 545.04 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]-1H-indene-2-carboxylate is sourced from PubChem (CID 159264060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).