ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C57H72N12O6 — CID 159874524

IUPACethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1
InChIInChI=1S/3C19H24N4O2/c3*1-2-25-19(24)16-12-22-18-15(8-10-21-18)17(16)23-14-7-3-5-13(11-14)6-4-9-20/h3*8,10,12-14H,2-7,11H2,1H3,(H2,21,22,23)
InChIKeyNSSRVAMDUQZEBI-UHFFFAOYSA-N
MW1021.28 g/mol
LogP12.04
Rot. Bonds18

About ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 159874524) has the molecular formula C57H72N12O6 and a molecular weight of 1021.28 g/mol. Its IUPAC name is ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID159874524
Molecular FormulaC57H72N12O6
Molecular Weight1021.28 g/mol
Exact Mass1020.57
IUPAC Nameethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1
InChIInChI=1S/3C19H24N4O2/c3*1-2-25-19(24)16-12-22-18-15(8-10-21-18)17(16)23-14-7-3-5-13(11-14)6-4-9-20/h3*8,10,12-14H,2-7,11H2,1H3,(H2,21,22,23)
InChIKeyNSSRVAMDUQZEBI-UHFFFAOYSA-N
XLogP12.04
TPSA272.40 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.28
LogP ≤ 512.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 159874524) is ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(CCC#N)C1.
What is the InChIKey of ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NSSRVAMDUQZEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H24N4O2/c3*1-2-25-19(24)16-12-22-18-15(8-10-21-18)17(16)23-14-7-3-5-13(11-14)6-4-9-20/h3*8,10,12-14H,2-7,11H2,1H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1021.28 g/mol, XLogP of 12.04, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 159874524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).