methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate

C20H17NO5 — CID 132580985

IUPACmethyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccco2)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C20H17NO5/c1-21-15-7-4-3-6-13(15)20(19(21)24)14(18(23)25-2)10-12(11-17(20)22)16-8-5-9-26-16/h3-9,11,14H,10H2,1-2H3/t14-,20-/m0/s1
InChIKeyNVAJHNXIAAZNJH-XOBRGWDASA-N
MW351.36 g/mol
LogP2.34
Rot. Bonds2

About methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate

methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate (PubChem CID 132580985) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
PubChem CID132580985
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namemethyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccco2)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C20H17NO5/c1-21-15-7-4-3-6-13(15)20(19(21)24)14(18(23)25-2)10-12(11-17(20)22)16-8-5-9-26-16/h3-9,11,14H,10H2,1-2H3/t14-,20-/m0/s1
InChIKeyNVAJHNXIAAZNJH-XOBRGWDASA-N
XLogP2.34
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.34
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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Related Compounds

methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
CID 132580980
methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
CID 132580974
methyl (2'R,3S,3'S,4'S)-2'-(furan-2-yl)-1,4'-dimethyl-2-oxospiro[indole-3,5'-pyrrolidine]-3'-carboxylate
CID 138967201
methyl (5S)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 10613322
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate
CID 135004732
ethyl 4-(furan-2-yl)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3250968
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045
ethyl (1S,6R)-6-(3,5-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801475
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
1-(furan-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 622375

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The IUPAC name of methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate (CID 132580985) is methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate is COC(=O)[C@@H]1CC(c2ccco2)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The InChIKey is NVAJHNXIAAZNJH-XOBRGWDASA-N. The full InChI is InChI=1S/C20H17NO5/c1-21-15-7-4-3-6-13(15)20(19(21)24)14(18(23)25-2)10-12(11-17(20)22)16-8-5-9-26-16/h3-9,11,14H,10H2,1-2H3/t14-,20-/m0/s1.
What are the key properties of methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate is sourced from PubChem (CID 132580985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).