1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C21H22N4O — CID 141420494

IUPAC1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCCc1cc(-n2cc(C#N)c3cccnc32)ccc1CN1CCOCC1
InChIInChI=1S/C21H22N4O/c1-2-16-12-19(6-5-17(16)14-24-8-10-26-11-9-24)25-15-18(13-22)20-4-3-7-23-21(20)25/h3-7,12,15H,2,8-11,14H2,1H3
InChIKeyKGBAEQYJSPJJIX-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.29
Rot. Bonds4

About 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 141420494) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID141420494
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCCc1cc(-n2cc(C#N)c3cccnc32)ccc1CN1CCOCC1
InChIInChI=1S/C21H22N4O/c1-2-16-12-19(6-5-17(16)14-24-8-10-26-11-9-24)25-15-18(13-22)20-4-3-7-23-21(20)25/h3-7,12,15H,2,8-11,14H2,1H3
InChIKeyKGBAEQYJSPJJIX-UHFFFAOYSA-N
XLogP3.29
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 141420494) is 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CCc1cc(-n2cc(C#N)c3cccnc32)ccc1CN1CCOCC1.
What is the InChIKey of 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is KGBAEQYJSPJJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-2-16-12-19(6-5-17(16)14-24-8-10-26-11-9-24)25-15-18(13-22)20-4-3-7-23-21(20)25/h3-7,12,15H,2,8-11,14H2,1H3.
What are the key properties of 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 141420494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).