1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone

C23H19Cl2N5O — CID 66823605

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(Cl)cc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C23H19Cl2N5O/c1-29-11-18(21-22(26)27-12-28-23(21)29)14-2-3-19-15(9-14)4-5-30(19)20(31)8-13-6-16(24)10-17(25)7-13/h2-3,6-7,9-12H,4-5,8H2,1H3,(H2,26,27,28)
InChIKeyHJEAKDREZJGIDT-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.66
Rot. Bonds3

About 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone (PubChem CID 66823605) has the molecular formula C23H19Cl2N5O and a molecular weight of 452.35 g/mol. Its IUPAC name is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone
PubChem CID66823605
Molecular FormulaC23H19Cl2N5O
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(Cl)cc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C23H19Cl2N5O/c1-29-11-18(21-22(26)27-12-28-23(21)29)14-2-3-19-15(9-14)4-5-30(19)20(31)8-13-6-16(24)10-17(25)7-13/h2-3,6-7,9-12H,4-5,8H2,1H3,(H2,26,27,28)
InChIKeyHJEAKDREZJGIDT-UHFFFAOYSA-N
XLogP4.66
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 53468253
1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
CID 66824049
1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 53468470
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone
CID 53469264
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 66823520
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 66823715
1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 66561010
tert-butyl 4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylamino]-4-oxobutanoate
CID 163392910
2-(3-chloro-5-fluorophenyl)-1-[5-(furan-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015470
1-[5-(4-amino-5-ethylpyrrolo[3,2-d]pyrimidin-7-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 177376083
1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone
CID 171346765
5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-cyclobutyl-2,3-dihydroindole-1-carboxamide
CID 121334801

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone (CID 66823605) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone is Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(Cl)cc(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone?
The InChIKey is HJEAKDREZJGIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O/c1-29-11-18(21-22(26)27-12-28-23(21)29)14-2-3-19-15(9-14)4-5-30(19)20(31)8-13-6-16(24)10-17(25)7-13/h2-3,6-7,9-12H,4-5,8H2,1H3,(H2,26,27,28).
What are the key properties of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone has a molecular weight of 452.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone is sourced from PubChem (CID 66823605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).