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

C21H15ClN4O3 — CID 98251452

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

6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 98251452) has the molecular formula C21H15ClN4O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 98251452
• Molecular Formula: C21H15ClN4O3
• Molecular Weight: 406.83 g/mol
• Exact Mass: 406.08
• IUPAC Name: 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c([C@H]3C(=O)Nc4ccccc43)c(-c3ccccc3Cl)[nH]c21
• InChI: InChI=1S/C21H15ClN4O3/c1-26-18-16(20(28)25-21(26)29)15(17(24-18)10-6-2-4-8-12(10)22)14-11-7-3-5-9-13(11)23-19(14)27/h2-9,14,24H,1H3,(H,23,27)(H,25,28,29)/t14-/m0/s1
• InChIKey: RYVDFZXKXPDRNH-AWEZNQCLSA-N
• XLogP: 2.96
• TPSA: 99.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.83
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 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) is 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chlorophenyl)-1-methyl-5-[(3S)-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(-c3ccccc3Cl)[nH]c21.

What is the InChIKey of 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RYVDFZXKXPDRNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H15ClN4O3/c1-26-18-16(20(28)25-21(26)29)15(17(24-18)10-6-2-4-8-12(10)22)14-11-7-3-5-9-13(11)23-19(14)27/h2-9,14,24H,1H3,(H,23,27)(H,25,28,29)/t14-/m0/s1.

What are the key properties of 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 406.83 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-1-methyl-5-[(3S)-2-oxo-1,3-dihydroindol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 98251452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).