3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate

C22H21N3O4 — CID 56528605

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate
SMILESCCn1c(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)cc2ccccc21
InChIInChI=1S/C22H21N3O4/c1-2-24-18-11-6-3-8-15(18)14-19(24)21(27)29-13-7-12-25-20(26)16-9-4-5-10-17(16)23-22(25)28/h3-6,8-11,14H,2,7,12-13H2,1H3,(H,23,28)
InChIKeyRKLREHMKNRWYAR-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.91
Rot. Bonds6

About 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate (PubChem CID 56528605) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate
PubChem CID56528605
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate
SMILESCCn1c(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)cc2ccccc21
InChIInChI=1S/C22H21N3O4/c1-2-24-18-11-6-3-8-15(18)14-19(24)21(27)29-13-7-12-25-20(26)16-9-4-5-10-17(16)23-22(25)28/h3-6,8-11,14H,2,7,12-13H2,1H3,(H,23,28)
InChIKeyRKLREHMKNRWYAR-UHFFFAOYSA-N
XLogP2.91
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate (CID 56528605) is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate is CCn1c(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)cc2ccccc21.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate?
The InChIKey is RKLREHMKNRWYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-24-18-11-6-3-8-15(18)14-19(24)21(27)29-13-7-12-25-20(26)16-9-4-5-10-17(16)23-22(25)28/h3-6,8-11,14H,2,7,12-13H2,1H3,(H,23,28).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate?
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate is sourced from PubChem (CID 56528605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).