[4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate

C20H24N2O5 — CID 20555624

IUPAC[4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate
SMILESCC(=O)NC(=O)C(CCOC(C)=O)C1(C)OCCc2c1[nH]c1ccccc21
InChIInChI=1S/C20H24N2O5/c1-12(23)21-19(25)16(9-10-26-13(2)24)20(3)18-15(8-11-27-20)14-6-4-5-7-17(14)22-18/h4-7,16,22H,8-11H2,1-3H3,(H,21,23,25)
InChIKeyRYHIYLRSWMUJRR-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.19
Rot. Bonds5

About [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate

[4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate (PubChem CID 20555624) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate.

Molecular Properties

Compound Name[4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate
PubChem CID20555624
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate
SMILESCC(=O)NC(=O)C(CCOC(C)=O)C1(C)OCCc2c1[nH]c1ccccc21
InChIInChI=1S/C20H24N2O5/c1-12(23)21-19(25)16(9-10-26-13(2)24)20(3)18-15(8-11-27-20)14-6-4-5-7-17(14)22-18/h4-7,16,22H,8-11H2,1-3H3,(H,21,23,25)
InChIKeyRYHIYLRSWMUJRR-UHFFFAOYSA-N
XLogP2.19
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate?
The IUPAC name of [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate (CID 20555624) is [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate.
What is the SMILES notation for [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate?
The canonical SMILES for [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate is CC(=O)NC(=O)C(CCOC(C)=O)C1(C)OCCc2c1[nH]c1ccccc21.
What is the InChIKey of [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate?
The InChIKey is RYHIYLRSWMUJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12(23)21-19(25)16(9-10-26-13(2)24)20(3)18-15(8-11-27-20)14-6-4-5-7-17(14)22-18/h4-7,16,22H,8-11H2,1-3H3,(H,21,23,25).
What are the key properties of [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate?
[4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate has a molecular weight of 372.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-3-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-4-oxobutyl] acetate is sourced from PubChem (CID 20555624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).