benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

C23H20N2O5 — CID 1035785

IUPACbenzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H20N2O5/c1-13(26)18-14(2)30-20(24)19(21(27)29-12-15-8-4-3-5-9-15)23(18)16-10-6-7-11-17(16)25-22(23)28/h3-11H,12,24H2,1-2H3,(H,25,28)/t23-/m1/s1
InChIKeyOMNYSBVSKZLENY-HSZRJFAPSA-N
MW404.42 g/mol
LogP2.68
Rot. Bonds4

About benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 1035785) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID1035785
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Namebenzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H20N2O5/c1-13(26)18-14(2)30-20(24)19(21(27)29-12-15-8-4-3-5-9-15)23(18)16-10-6-7-11-17(16)25-22(23)28/h3-11H,12,24H2,1-2H3,(H,25,28)/t23-/m1/s1
InChIKeyOMNYSBVSKZLENY-HSZRJFAPSA-N
XLogP2.68
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 1035785) is benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is OMNYSBVSKZLENY-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-13(26)18-14(2)30-20(24)19(21(27)29-12-15-8-4-3-5-9-15)23(18)16-10-6-7-11-17(16)25-22(23)28/h3-11H,12,24H2,1-2H3,(H,25,28)/t23-/m1/s1.
What are the key properties of benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 1035785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).