dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate

C37H35FN2O11 — CID 139192049

IUPACdimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C[C@@H](C(=O)c2ccc(OC)cc2)[C@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@]1(CC(=O)OC)C(=O)OC
InChIInChI=1S/C37H35FN2O11/c1-47-25-14-11-23(12-15-25)32(43)27-21-40(29(33(44)50-4)18-30(41)48-2)36(35(46)51-5,19-31(42)49-3)37(27)26-17-24(38)13-16-28(26)39(34(37)45)20-22-9-7-6-8-10-22/h6-18,27H,19-21H2,1-5H3/b29-18+/t27-,36-,37+/m0/s1
InChIKeyOZWPDZRGPPXGJL-KOJXRJMXSA-N
MW702.69 g/mol
LogP3.14
Rot. Bonds11

About dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate

dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate (PubChem CID 139192049) has the molecular formula C37H35FN2O11 and a molecular weight of 702.69 g/mol. Its IUPAC name is dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
PubChem CID139192049
Molecular FormulaC37H35FN2O11
Molecular Weight702.69 g/mol
Exact Mass702.22
IUPAC Namedimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C[C@@H](C(=O)c2ccc(OC)cc2)[C@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@]1(CC(=O)OC)C(=O)OC
InChIInChI=1S/C37H35FN2O11/c1-47-25-14-11-23(12-15-25)32(43)27-21-40(29(33(44)50-4)18-30(41)48-2)36(35(46)51-5,19-31(42)49-3)37(27)26-17-24(38)13-16-28(26)39(34(37)45)20-22-9-7-6-8-10-22/h6-18,27H,19-21H2,1-5H3/b29-18+/t27-,36-,37+/m0/s1
InChIKeyOZWPDZRGPPXGJL-KOJXRJMXSA-N
XLogP3.14
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.69
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate with MolForge

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Related Compounds

bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
CID 139192047
methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
CID 122376244
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(4-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016983
(2R)-1'-[(4-fluorophenyl)methyl]-3-(4-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180632
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
(4-methoxyphenyl)methyl 2-[1-benzyl-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
CID 122393942
methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 102368553
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185302
3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
CID 177491330
1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one
CID 141497701
(2S)-3-(4-fluorobenzoyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187069

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate (CID 139192049) is dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1C[C@@H](C(=O)c2ccc(OC)cc2)[C@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@]1(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate?
The InChIKey is OZWPDZRGPPXGJL-KOJXRJMXSA-N. The full InChI is InChI=1S/C37H35FN2O11/c1-47-25-14-11-23(12-15-25)32(43)27-21-40(29(33(44)50-4)18-30(41)48-2)36(35(46)51-5,19-31(42)49-3)37(27)26-17-24(38)13-16-28(26)39(34(37)45)20-22-9-7-6-8-10-22/h6-18,27H,19-21H2,1-5H3/b29-18+/t27-,36-,37+/m0/s1.
What are the key properties of dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate?
dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate has a molecular weight of 702.69 g/mol, XLogP of 3.14, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate is sourced from PubChem (CID 139192049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).