methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate

C21H19NO5 — CID 134944939

IUPACmethyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H](c2ccccc2)O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C21H19NO5/c1-22-15-11-7-6-10-14(15)21(20(22)25)18(19(24)26-2)16(23)12-17(27-21)13-8-4-3-5-9-13/h3-11,17-18H,12H2,1-2H3/t17-,18?,21-/m0/s1
InChIKeyPZATXTGLVXVLRU-XBZLUXOVSA-N
MW365.39 g/mol
LogP2.38
Rot. Bonds2

About methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate

methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate (PubChem CID 134944939) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate
PubChem CID134944939
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H](c2ccccc2)O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C21H19NO5/c1-22-15-11-7-6-10-14(15)21(20(22)25)18(19(24)26-2)16(23)12-17(27-21)13-8-4-3-5-9-13/h3-11,17-18H,12H2,1-2H3/t17-,18?,21-/m0/s1
InChIKeyPZATXTGLVXVLRU-XBZLUXOVSA-N
XLogP2.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate?
The IUPAC name of methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate (CID 134944939) is methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate.
What is the SMILES notation for methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate?
The canonical SMILES for methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate is COC(=O)C1C(=O)C[C@@H](c2ccccc2)O[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate?
The InChIKey is PZATXTGLVXVLRU-XBZLUXOVSA-N. The full InChI is InChI=1S/C21H19NO5/c1-22-15-11-7-6-10-14(15)21(20(22)25)18(19(24)26-2)16(23)12-17(27-21)13-8-4-3-5-9-13/h3-11,17-18H,12H2,1-2H3/t17-,18?,21-/m0/s1.
What are the key properties of methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate?
methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6'S)-1-methyl-2,4'-dioxo-6'-phenylspiro[indole-3,2'-oxane]-3'-carboxylate is sourced from PubChem (CID 134944939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).