dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate

C22H17NO7 — CID 11269779

IUPACdimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate
SMILESC#CCN1C(=O)[C@@]2(O[C@@H](c3ccco3)C(C(=O)OC)=C2C(=O)OC)c2ccccc21
InChIInChI=1S/C22H17NO7/c1-4-11-23-14-9-6-5-8-13(14)22(21(23)26)17(20(25)28-3)16(19(24)27-2)18(30-22)15-10-7-12-29-15/h1,5-10,12,18H,11H2,2-3H3/t18-,22+/m0/s1
InChIKeyLKMNVMPKLVKKSH-PGRDOPGGSA-N
MW407.38 g/mol
LogP1.87
Rot. Bonds4

About dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate

dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate (PubChem CID 11269779) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate
PubChem CID11269779
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Namedimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate
SMILESC#CCN1C(=O)[C@@]2(O[C@@H](c3ccco3)C(C(=O)OC)=C2C(=O)OC)c2ccccc21
InChIInChI=1S/C22H17NO7/c1-4-11-23-14-9-6-5-8-13(14)22(21(23)26)17(20(25)28-3)16(19(24)27-2)18(30-22)15-10-7-12-29-15/h1,5-10,12,18H,11H2,2-3H3/t18-,22+/m0/s1
InChIKeyLKMNVMPKLVKKSH-PGRDOPGGSA-N
XLogP1.87
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938960
dimethyl (2'S,3R)-2-oxo-2'-phenylspiro[1H-indole-3,5'-2H-furan]-3',4'-dicarboxylate
CID 11291905
(3R)-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2190211
(3S,3'S)-1-prop-2-ynyl-3'-(3,4,5-trimethoxyphenyl)spiro[indole-3,2'-oxirane]-2-one
CID 135000928
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
(2S,4R,5S)-2,5-bis(3-methoxyphenyl)-1'-prop-2-ynylspiro[1,3-dioxolane-4,3'-indole]-2'-one
CID 132567761
dimethyl (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one
CID 162398841
dimethyl (1S,8S)-1-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10040793
5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387
dimethyl (3S,4aS)-3-(furan-2-yl)-3,4a-dihydro-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
CID 102074628

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate (CID 11269779) is dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate is C#CCN1C(=O)[C@@]2(O[C@@H](c3ccco3)C(C(=O)OC)=C2C(=O)OC)c2ccccc21.
What is the InChIKey of dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate?
The InChIKey is LKMNVMPKLVKKSH-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H17NO7/c1-4-11-23-14-9-6-5-8-13(14)22(21(23)26)17(20(25)28-3)16(19(24)27-2)18(30-22)15-10-7-12-29-15/h1,5-10,12,18H,11H2,2-3H3/t18-,22+/m0/s1.
What are the key properties of dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate?
dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate has a molecular weight of 407.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-2-(furan-2-yl)-2'-oxo-1'-prop-2-ynylspiro[2H-furan-5,3'-indole]-3,4-dicarboxylate is sourced from PubChem (CID 11269779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).