[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate

C23H20N2O4 — CID 75455894

IUPAC[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3cncc4ccccc34)ccc21
InChIInChI=1S/C23H20N2O4/c1-14(29-23(28)20-13-24-12-18-5-3-4-6-19(18)20)22(27)17-7-8-21-16(11-17)9-10-25(21)15(2)26/h3-8,11-14H,9-10H2,1-2H3
InChIKeyXEUWQQJFHIJUJD-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.57
Rot. Bonds4

About [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate (PubChem CID 75455894) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate
PubChem CID75455894
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3cncc4ccccc34)ccc21
InChIInChI=1S/C23H20N2O4/c1-14(29-23(28)20-13-24-12-18-5-3-4-6-19(18)20)22(27)17-7-8-21-16(11-17)9-10-25(21)15(2)26/h3-8,11-14H,9-10H2,1-2H3
InChIKeyXEUWQQJFHIJUJD-UHFFFAOYSA-N
XLogP3.57
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate
CID 97352665
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 24526395
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46645192
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 47014314
[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 27311279
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 42896932
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 42922485
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24526241
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 25334684
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 25348269
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42922160

Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate?
The IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate (CID 75455894) is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate.
What is the SMILES notation for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate?
The canonical SMILES for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate is CC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3cncc4ccccc34)ccc21.
What is the InChIKey of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate?
The InChIKey is XEUWQQJFHIJUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-14(29-23(28)20-13-24-12-18-5-3-4-6-19(18)20)22(27)17-7-8-21-16(11-17)9-10-25(21)15(2)26/h3-8,11-14H,9-10H2,1-2H3.
What are the key properties of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate?
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] isoquinoline-4-carboxylate is sourced from PubChem (CID 75455894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).