ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate

C20H23N3O4 — CID 155812191

IUPACethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1N)CC(=O)N2[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C20H23N3O4/c1-5-27-20(25)17-11(2)22-19-15(18(17)21)10-16(24)23(19)12(3)13-6-8-14(26-4)9-7-13/h6-9,12H,5,10H2,1-4H3,(H2,21,22)/t12-/m0/s1
InChIKeyUZBIFIVPLGXKRA-LBPRGKRZSA-N
MW369.42 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 155812191) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID155812191
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1N)CC(=O)N2[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C20H23N3O4/c1-5-27-20(25)17-11(2)22-19-15(18(17)21)10-16(24)23(19)12(3)13-6-8-14(26-4)9-7-13/h6-9,12H,5,10H2,1-4H3,(H2,21,22)/t12-/m0/s1
InChIKeyUZBIFIVPLGXKRA-LBPRGKRZSA-N
XLogP2.81
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 155812191) is ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2c(c1N)CC(=O)N2[C@@H](C)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is UZBIFIVPLGXKRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-5-27-20(25)17-11(2)22-19-15(18(17)21)10-16(24)23(19)12(3)13-6-8-14(26-4)9-7-13/h6-9,12H,5,10H2,1-4H3,(H2,21,22)/t12-/m0/s1.
What are the key properties of ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 155812191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).