1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one

C24H20N4O3 — CID 58272304

IUPAC1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one
SMILESCCCC(=O)n1ccc2cc(Oc3ncnc4[nH]c(-c5ccc(O)cc5)cc34)ccc21
InChIInChI=1S/C24H20N4O3/c1-2-3-22(30)28-11-10-16-12-18(8-9-21(16)28)31-24-19-13-20(27-23(19)25-14-26-24)15-4-6-17(29)7-5-15/h4-14,29H,2-3H2,1H3,(H,25,26,27)
InChIKeyVZBDGFBKYQWRGI-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.52
Rot. Bonds5

About 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one

1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one (PubChem CID 58272304) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one
PubChem CID58272304
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one
SMILESCCCC(=O)n1ccc2cc(Oc3ncnc4[nH]c(-c5ccc(O)cc5)cc34)ccc21
InChIInChI=1S/C24H20N4O3/c1-2-3-22(30)28-11-10-16-12-18(8-9-21(16)28)31-24-19-13-20(27-23(19)25-14-26-24)15-4-6-17(29)7-5-15/h4-14,29H,2-3H2,1H3,(H,25,26,27)
InChIKeyVZBDGFBKYQWRGI-UHFFFAOYSA-N
XLogP5.52
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
CID 58272324
1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 164957876
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]urea;4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 159683979
2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 58931204
4-(1-butanoylindol-5-yl)oxy-N-(ethylcarbamoyl)-7-methylquinoline-6-carboxamide
CID 58272783
1-[2-chloro-4-[[6-[4-(piperidin-4-ylmethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
CID 58272276
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394670
5-(6-aminopyrimidin-4-yl)oxy-N-methylindole-1-carboxamide
CID 21054849
N-[3-[[6-[4-(4-acetylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410504
3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline
CID 46855835
N-[3-[[6-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410479
ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate
CID 69231840

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one?
The IUPAC name of 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one (CID 58272304) is 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one is CCCC(=O)n1ccc2cc(Oc3ncnc4[nH]c(-c5ccc(O)cc5)cc34)ccc21.
What is the InChIKey of 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one?
The InChIKey is VZBDGFBKYQWRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-2-3-22(30)28-11-10-16-12-18(8-9-21(16)28)31-24-19-13-20(27-23(19)25-14-26-24)15-4-6-17(29)7-5-15/h4-14,29H,2-3H2,1H3,(H,25,26,27).
What are the key properties of 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one?
1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one has a molecular weight of 412.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indol-1-yl]butan-1-one is sourced from PubChem (CID 58272304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).