6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione

C21H24N4O4 — CID 42217397

IUPAC6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(C(=O)N2CCc3ccccc32)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C21H24N4O4/c1-22-18-15(19(26)23(2)21(22)28)13-17(24(18)10-6-12-29-3)20(27)25-11-9-14-7-4-5-8-16(14)25/h4-5,7-8,13H,6,9-12H2,1-3H3
InChIKeyREZGMFFXHCDTJO-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.28
Rot. Bonds5

About 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione

6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 42217397) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID42217397
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(C(=O)N2CCc3ccccc32)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C21H24N4O4/c1-22-18-15(19(26)23(2)21(22)28)13-17(24(18)10-6-12-29-3)20(27)25-11-9-14-7-4-5-8-16(14)25/h4-5,7-8,13H,6,9-12H2,1-3H3
InChIKeyREZGMFFXHCDTJO-UHFFFAOYSA-N
XLogP1.28
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione (CID 42217397) is 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione is COCCCn1c(C(=O)N2CCc3ccccc32)cc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is REZGMFFXHCDTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-22-18-15(19(26)23(2)21(22)28)13-17(24(18)10-6-12-29-3)20(27)25-11-9-14-7-4-5-8-16(14)25/h4-5,7-8,13H,6,9-12H2,1-3H3.
What are the key properties of 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione?
6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 396.45 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroindole-1-carbonyl)-7-(3-methoxypropyl)-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 42217397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).