ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

C37H36FN3O4 — CID 11664418

IUPACethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)NC3CCc4ccccc43)cc1)C(=O)NC2C(C)C
InChIInChI=1S/C37H36FN3O4/c1-4-45-37(44)31-29(19-11-22-9-17-26(38)18-10-22)39-34-32(36(43)41-33(34)21(2)3)30(31)24-12-14-25(15-13-24)35(42)40-28-20-16-23-7-5-6-8-27(23)28/h5-10,12-15,17-18,21,28,33H,4,11,16,19-20H2,1-3H3,(H,40,42)(H,41,43)
InChIKeyLCKWZNCOKDRIQD-UHFFFAOYSA-N
MW605.71 g/mol
LogP6.71
Rot. Bonds9

About ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 11664418) has the molecular formula C37H36FN3O4 and a molecular weight of 605.71 g/mol. Its IUPAC name is ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID11664418
Molecular FormulaC37H36FN3O4
Molecular Weight605.71 g/mol
Exact Mass605.27
IUPAC Nameethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)NC3CCc4ccccc43)cc1)C(=O)NC2C(C)C
InChIInChI=1S/C37H36FN3O4/c1-4-45-37(44)31-29(19-11-22-9-17-26(38)18-10-22)39-34-32(36(43)41-33(34)21(2)3)30(31)24-12-14-25(15-13-24)35(42)40-28-20-16-23-7-5-6-8-27(23)28/h5-10,12-15,17-18,21,28,33H,4,11,16,19-20H2,1-3H3,(H,40,42)(H,41,43)
InChIKeyLCKWZNCOKDRIQD-UHFFFAOYSA-N
XLogP6.71
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 11664418) is ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)NC3CCc4ccccc43)cc1)C(=O)NC2C(C)C.
What is the InChIKey of ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is LCKWZNCOKDRIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O4/c1-4-45-37(44)31-29(19-11-22-9-17-26(38)18-10-22)39-34-32(36(43)41-33(34)21(2)3)30(31)24-12-14-25(15-13-24)35(42)40-28-20-16-23-7-5-6-8-27(23)28/h5-10,12-15,17-18,21,28,33H,4,11,16,19-20H2,1-3H3,(H,40,42)(H,41,43).
What are the key properties of ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 605.71 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 11664418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).