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

C23H20ClN5O — CID 53467392

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccccc2Cl)c2c(N)ncnc21
InChIInChI=1S/C23H20ClN5O/c1-28-12-17(21-22(25)26-13-27-23(21)28)14-6-7-19-16(10-14)8-9-29(19)20(30)11-15-4-2-3-5-18(15)24/h2-7,10,12-13H,8-9,11H2,1H3,(H2,25,26,27)
InChIKeyOTGQMOPRPFKJKL-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.00
Rot. Bonds3

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

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 53467392) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone
PubChem CID53467392
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccccc2Cl)c2c(N)ncnc21
InChIInChI=1S/C23H20ClN5O/c1-28-12-17(21-22(25)26-13-27-23(21)28)14-6-7-19-16(10-14)8-9-29(19)20(30)11-15-4-2-3-5-18(15)24/h2-7,10,12-13H,8-9,11H2,1H3,(H2,25,26,27)
InChIKeyOTGQMOPRPFKJKL-UHFFFAOYSA-N
XLogP4.00
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone with MolForge

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Related Compounds

Gsk2656157
CID 53469059
Gsk-2606414
CID 53469448
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57519740
1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-fluorophenyl)ethan-1-one
CID 53467178
5-{1-[(2-fluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53467824
5-{1-[(2,5-difluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53468254
5-(4-fluoro-1-{[6-(trifluoromethyl)-2-pyridinyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53469060
5-{1-[(3-chlorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53469449
1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(o-tolyl)ethan-1-one
CID 53469453
7-methyl-5-{1-[(3-methylphenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53469629
Perk-IN-2
CID 66561090
GSK PERK Inhibitor
CID 66561167

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-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone (CID 53467392) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)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-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone is Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccccc2Cl)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-(2-chlorophenyl)ethanone?
The InChIKey is OTGQMOPRPFKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-28-12-17(21-22(25)26-13-27-23(21)28)14-6-7-19-16(10-14)8-9-29(19)20(30)11-15-4-2-3-5-18(15)24/h2-7,10,12-13H,8-9,11H2,1H3,(H2,25,26,27).
What are the key properties of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 417.90 g/mol, XLogP of 4.00, 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-(2-chlorophenyl)ethanone is sourced from PubChem (CID 53467392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).