ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate

C26H23N3O5 — CID 51567692

IUPACethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H23N3O5/c1-3-33-24(31)21-22(27)34-19-13-15(2)29(14-16-9-5-4-6-10-16)23(30)20(19)26(21)17-11-7-8-12-18(17)28-25(26)32/h4-13H,3,14,27H2,1-2H3,(H,28,32)/t26-/m0/s1
InChIKeyLYVKZBQTDUPCPZ-SANMLTNESA-N
MW457.49 g/mol
LogP2.57
Rot. Bonds4

About ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate

ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate (PubChem CID 51567692) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
PubChem CID51567692
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Nameethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H23N3O5/c1-3-33-24(31)21-22(27)34-19-13-15(2)29(14-16-9-5-4-6-10-16)23(30)20(19)26(21)17-11-7-8-12-18(17)28-25(26)32/h4-13H,3,14,27H2,1-2H3,(H,28,32)/t26-/m0/s1
InChIKeyLYVKZBQTDUPCPZ-SANMLTNESA-N
XLogP2.57
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The IUPAC name of ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate (CID 51567692) is ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
The InChIKey is LYVKZBQTDUPCPZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H23N3O5/c1-3-33-24(31)21-22(27)34-19-13-15(2)29(14-16-9-5-4-6-10-16)23(30)20(19)26(21)17-11-7-8-12-18(17)28-25(26)32/h4-13H,3,14,27H2,1-2H3,(H,28,32)/t26-/m0/s1.
What are the key properties of ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate?
ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2'-amino-6'-benzyl-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate is sourced from PubChem (CID 51567692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).