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

C21H15BrN4O3 — CID 97047619

IUPAC6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2c([C@@H]3C(=O)Nc4ccccc43)c(-c3ccc(Br)cc3)[nH]c21
InChIInChI=1S/C21H15BrN4O3/c1-26-18-16(20(28)25-21(26)29)15(17(24-18)10-6-8-11(22)9-7-10)14-12-4-2-3-5-13(12)23-19(14)27/h2-9,14,24H,1H3,(H,23,27)(H,25,28,29)/t14-/m1/s1
InChIKeyQCIBTKFNGOTTMI-CQSZACIVSA-N
MW451.28 g/mol
LogP3.07
Rot. Bonds2

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

6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 97047619) has the molecular formula C21H15BrN4O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is 6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID97047619
Molecular FormulaC21H15BrN4O3
Molecular Weight451.28 g/mol
Exact Mass450.03
IUPAC Name6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2c([C@@H]3C(=O)Nc4ccccc43)c(-c3ccc(Br)cc3)[nH]c21
InChIInChI=1S/C21H15BrN4O3/c1-26-18-16(20(28)25-21(26)29)15(17(24-18)10-6-8-11(22)9-7-10)14-12-4-2-3-5-13(12)23-19(14)27/h2-9,14,24H,1H3,(H,23,27)(H,25,28,29)/t14-/m1/s1
InChIKeyQCIBTKFNGOTTMI-CQSZACIVSA-N
XLogP3.07
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 98251452
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
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
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
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-(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
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-methoxyphenyl)-1-methyl-5-[(3S)-1-methyl-2-oxo-3H-indol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 98251407
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)[nH]c(=O)c2c([C@@H]3C(=O)Nc4ccccc43)c(-c3ccc(Br)cc3)[nH]c21.
What is the InChIKey of 6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is QCIBTKFNGOTTMI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H15BrN4O3/c1-26-18-16(20(28)25-21(26)29)15(17(24-18)10-6-8-11(22)9-7-10)14-12-4-2-3-5-13(12)23-19(14)27/h2-9,14,24H,1H3,(H,23,27)(H,25,28,29)/t14-/m1/s1.
What are the key properties of 6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 451.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-1-methyl-5-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 97047619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).