[3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone

C27H27N3O3 — CID 70960684

IUPAC[3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESCCOc1cc(C)ccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12
InChIInChI=1S/C27H27N3O3/c1-3-33-25-13-18(2)7-8-22(25)24-17-29-26-23(24)15-21(16-28-26)19-5-4-6-20(14-19)27(31)30-9-11-32-12-10-30/h4-8,13-17H,3,9-12H2,1-2H3,(H,28,29)
InChIKeyPUQBQPINWIMOSV-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.08
Rot. Bonds5

About [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone

[3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 70960684) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID70960684
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name[3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESCCOc1cc(C)ccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12
InChIInChI=1S/C27H27N3O3/c1-3-33-25-13-18(2)7-8-22(25)24-17-29-26-23(24)15-21(16-28-26)19-5-4-6-20(14-19)27(31)30-9-11-32-12-10-30/h4-8,13-17H,3,9-12H2,1-2H3,(H,28,29)
InChIKeyPUQBQPINWIMOSV-UHFFFAOYSA-N
XLogP5.08
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-(5-chloro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59699915
morpholin-4-yl-[3-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methanone
CID 59699864
[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59700143
[3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-piperazin-1-ylmethanone
CID 141325162
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 11661380
[3-[3-(2-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59836037
3-(2-methoxyphenyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine;[2-(methylamino)phenyl]-morpholin-4-ylmethanone
CID 145492070
[5-[3-(1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyphenyl]-morpholin-4-ylmethanone
CID 59699723
[3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 143540455
3-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205535
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (CID 70960684) is [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is CCOc1cc(C)ccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12.
What is the InChIKey of [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is PUQBQPINWIMOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-33-25-13-18(2)7-8-22(25)24-17-29-26-23(24)15-21(16-28-26)19-5-4-6-20(14-19)27(31)30-9-11-32-12-10-30/h4-8,13-17H,3,9-12H2,1-2H3,(H,28,29).
What are the key properties of [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
[3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 441.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-ethoxy-4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 70960684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).