ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C19H22N4O4 — CID 138595408

IUPACethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@@H]1CC[C@@H](OC(=O)CC#N)C1
InChIInChI=1S/C19H22N4O4/c1-3-26-19(25)15-11-22-18-14(7-9-21-18)17(15)23(2)12-4-5-13(10-12)27-16(24)6-8-20/h7,9,11-13H,3-6,10H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyMUNXPYNEOMTARX-CHWSQXEVSA-N
MW370.41 g/mol
LogP2.55
Rot. Bonds6

About ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595408) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595408
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nameethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@@H]1CC[C@@H](OC(=O)CC#N)C1
InChIInChI=1S/C19H22N4O4/c1-3-26-19(25)15-11-22-18-14(7-9-21-18)17(15)23(2)12-4-5-13(10-12)27-16(24)6-8-20/h7,9,11-13H,3-6,10H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyMUNXPYNEOMTARX-CHWSQXEVSA-N
XLogP2.55
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595408) is ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@@H]1CC[C@@H](OC(=O)CC#N)C1.
What is the InChIKey of ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is MUNXPYNEOMTARX-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-26-19(25)15-11-22-18-14(7-9-21-18)17(15)23(2)12-4-5-13(10-12)27-16(24)6-8-20/h7,9,11-13H,3-6,10H2,1-2H3,(H,21,22)/t12-,13-/m1/s1.
What are the key properties of ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,3R)-3-(2-cyanoacetyl)oxycyclopentyl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).