1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one

C29H26ClN3O3 — CID 167690199

IUPAC1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2c(-c3ccc(C(=O)N4CCOCC4)cc3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C29H26ClN3O3/c1-3-23(34)17-22-16-21(5-4-18(22)2)25-26-24(30)10-11-31-28(26)32-27(25)19-6-8-20(9-7-19)29(35)33-12-14-36-15-13-33/h3-11,16H,1,12-15,17H2,2H3,(H,31,32)
InChIKeyWUVVRNUMLSDLSI-UHFFFAOYSA-N
MW500.00 g/mol
LogP5.63
Rot. Bonds6

About 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one

1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one (PubChem CID 167690199) has the molecular formula C29H26ClN3O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
PubChem CID167690199
Molecular FormulaC29H26ClN3O3
Molecular Weight500.00 g/mol
Exact Mass499.17
IUPAC Name1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2c(-c3ccc(C(=O)N4CCOCC4)cc3)[nH]c3nccc(Cl)c23)ccc1C
InChIInChI=1S/C29H26ClN3O3/c1-3-23(34)17-22-16-21(5-4-18(22)2)25-26-24(30)10-11-31-28(26)32-27(25)19-6-8-20(9-7-19)29(35)33-12-14-36-15-13-33/h3-11,16H,1,12-15,17H2,2H3,(H,31,32)
InChIKeyWUVVRNUMLSDLSI-UHFFFAOYSA-N
XLogP5.63
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[4-chloro-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167555392
1-[5-[5-chloro-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167602492
4-chloro-3-[3-(ethenylsulfonylmethyl)-4-methylphenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 167658506
N-[5-[4-chloro-2-[3-[[4-(2-oxopropyl)piperazin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 167207637
1-[6-[4-chloro-2-[4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 146401334
[2-[3-(diethylaminomethyl)-4-methylphenyl]-3H-benzimidazol-5-yl]-morpholin-4-ylmethanone;ethane
CID 143458137
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
(3-ethenyl-4-methylphenyl)-morpholin-4-ylmethanone
CID 154827558
1-[(2,5-dimethylphenyl)methyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrido[2,3-b]pyrazine-2,3-dione
CID 46259401
N-[5-[4-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]formamide
CID 167207827
[4-(6-chloro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-morpholin-4-ylmethanone
CID 25028462
[3-[(2,5-dimethylphenyl)methoxy]phenyl]-morpholin-4-ylmethanone
CID 13176465

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one?
The IUPAC name of 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one (CID 167690199) is 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one?
The canonical SMILES for 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2c(-c3ccc(C(=O)N4CCOCC4)cc3)[nH]c3nccc(Cl)c23)ccc1C.
What is the InChIKey of 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one?
The InChIKey is WUVVRNUMLSDLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O3/c1-3-23(34)17-22-16-21(5-4-18(22)2)25-26-24(30)10-11-31-28(26)32-27(25)19-6-8-20(9-7-19)29(35)33-12-14-36-15-13-33/h3-11,16H,1,12-15,17H2,2H3,(H,31,32).
What are the key properties of 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one?
1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one has a molecular weight of 500.00 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 167690199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).