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

C24H23N5O2 — CID 53468037

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)c1
InChIInChI=1S/C24H23N5O2/c1-28-13-19(22-23(25)26-14-27-24(22)28)16-6-7-20-17(12-16)8-9-29(20)21(30)11-15-4-3-5-18(10-15)31-2/h3-7,10,12-14H,8-9,11H2,1-2H3,(H2,25,26,27)
InChIKeyNSTSANFOMJOPFU-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.36
Rot. Bonds4

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

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 53468037) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 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-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID53468037
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)c1
InChIInChI=1S/C24H23N5O2/c1-28-13-19(22-23(25)26-14-27-24(22)28)16-6-7-20-17(12-16)8-9-29(20)21(30)11-15-4-3-5-18(10-15)31-2/h3-7,10,12-14H,8-9,11H2,1-2H3,(H2,25,26,27)
InChIKeyNSTSANFOMJOPFU-UHFFFAOYSA-N
XLogP3.36
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-Amino-5-[3-(2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-benzamide
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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-methoxyphenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone (CID 53468037) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)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-methoxyphenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)c1.
What is the InChIKey of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is NSTSANFOMJOPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-28-13-19(22-23(25)26-14-27-24(22)28)16-6-7-20-17(12-16)8-9-29(20)21(30)11-15-4-3-5-18(10-15)31-2/h3-7,10,12-14H,8-9,11H2,1-2H3,(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-(3-methoxyphenyl)ethanone?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 413.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)ethanone is sourced from PubChem (CID 53468037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).