1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C28H22N4O3 — CID 97047647

IUPAC1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c([C@@H]3C(=O)Nc4ccccc43)c(-c3ccc(-c4ccccc4)cc3)[nH]c2n(C)c1=O
InChIInChI=1S/C28H22N4O3/c1-31-25-23(27(34)32(2)28(31)35)22(21-19-10-6-7-11-20(19)29-26(21)33)24(30-25)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15,21,30H,1-2H3,(H,29,33)/t21-/m1/s1
InChIKeyKIQVYRGBMIWFKM-OAQYLSRUSA-N
MW462.51 g/mol
LogP3.98
Rot. Bonds3

About 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 97047647) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID97047647
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c([C@@H]3C(=O)Nc4ccccc43)c(-c3ccc(-c4ccccc4)cc3)[nH]c2n(C)c1=O
InChIInChI=1S/C28H22N4O3/c1-31-25-23(27(34)32(2)28(31)35)22(21-19-10-6-7-11-20(19)29-26(21)33)24(30-25)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15,21,30H,1-2H3,(H,29,33)/t21-/m1/s1
InChIKeyKIQVYRGBMIWFKM-OAQYLSRUSA-N
XLogP3.98
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-6-(4-methylphenyl)-5-(2-oxo-1,3-dihydroindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 50751409
6-(3-methoxyphenyl)-1,3-dimethyl-5-(2-oxo-1,3-dihydroindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 50751517
6-(2-methoxyphenyl)-1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 97047627
6-(4-bromophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 98251388
6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 97047619
3-[5-(4-chlorophenyl)-3-oxo-2-phenyl-1,6-dihydropyrrolo[2,3-c]pyrazol-4-yl]-1,3-dihydroindol-2-one
CID 132533036
6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 98251452
6-(4-methylphenyl)-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
CID 97047605
6-(4-fluorophenyl)-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
CID 97047648
6-(2,5-dimethoxyphenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 97047630
2-methoxyethyl 2-methyl-4-(2-oxo-1,3-dihydroindol-3-yl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 101469284
3-[5-(4-methoxyphenyl)-1,3-dimethyl-2-oxoimidazol-4-yl]-1,3-dihydroindol-2-one
CID 132533031

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 97047647) is 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2c([C@@H]3C(=O)Nc4ccccc43)c(-c3ccc(-c4ccccc4)cc3)[nH]c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KIQVYRGBMIWFKM-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-31-25-23(27(34)32(2)28(31)35)22(21-19-10-6-7-11-20(19)29-26(21)33)24(30-25)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15,21,30H,1-2H3,(H,29,33)/t21-/m1/s1.
What are the key properties of 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 462.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-6-(4-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 97047647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).