2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

C20H18N2O7 — CID 39352088

IUPAC2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCOCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H18N2O7/c1-10-9-13-14(18(24)28-10)20(11-5-3-4-6-12(11)22-19(20)25)15(16(21)29-13)17(23)27-8-7-26-2/h3-6,9H,7-8,21H2,1-2H3,(H,22,25)/t20-/m0/s1
InChIKeyGIAKDTWIFXVOJD-FQEVSTJZSA-N
MW398.37 g/mol
LogP0.94
Rot. Bonds4

About 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (PubChem CID 39352088) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
PubChem CID39352088
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCOCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H18N2O7/c1-10-9-13-14(18(24)28-10)20(11-5-3-4-6-12(11)22-19(20)25)15(16(21)29-13)17(23)27-8-7-26-2/h3-6,9H,7-8,21H2,1-2H3,(H,22,25)/t20-/m0/s1
InChIKeyGIAKDTWIFXVOJD-FQEVSTJZSA-N
XLogP0.94
TPSA130.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The IUPAC name of 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (CID 39352088) is 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The canonical SMILES for 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is COCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The InChIKey is GIAKDTWIFXVOJD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-10-9-13-14(18(24)28-10)20(11-5-3-4-6-12(11)22-19(20)25)15(16(21)29-13)17(23)27-8-7-26-2/h3-6,9H,7-8,21H2,1-2H3,(H,22,25)/t20-/m0/s1.
What are the key properties of 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3S)-2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is sourced from PubChem (CID 39352088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).