ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate

C31H38N2O8 — CID 16756825

IUPACethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate
SMILESC=CCOC(=O)N(C)[C@@H]1[C@@H](C(=O)OCC)[C@H]2C=C[C@]3(C(=O)N(COC)c4ccccc43)[C@@H]1/C2=C\C(=O)OC(C)(C)C
InChIInChI=1S/C31H38N2O8/c1-8-16-40-29(37)32(6)26-24(27(35)39-9-2)19-14-15-31(25(26)20(19)17-23(34)41-30(3,4)5)21-12-10-11-13-22(21)33(18-38-7)28(31)36/h8,10-15,17,19,24-26H,1,9,16,18H2,2-7H3/b20-17-/t19-,24-,25+,26+,31+/m0/s1
InChIKeyNNNYXWCCUMDEEA-GZOVZYJDSA-N
MW566.65 g/mol
LogP3.76
Rot. Bonds8

About ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate

ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate (PubChem CID 16756825) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate
PubChem CID16756825
Molecular FormulaC31H38N2O8
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Nameethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate
SMILESC=CCOC(=O)N(C)[C@@H]1[C@@H](C(=O)OCC)[C@H]2C=C[C@]3(C(=O)N(COC)c4ccccc43)[C@@H]1/C2=C\C(=O)OC(C)(C)C
InChIInChI=1S/C31H38N2O8/c1-8-16-40-29(37)32(6)26-24(27(35)39-9-2)19-14-15-31(25(26)20(19)17-23(34)41-30(3,4)5)21-12-10-11-13-22(21)33(18-38-7)28(31)36/h8,10-15,17,19,24-26H,1,9,16,18H2,2-7H3/b20-17-/t19-,24-,25+,26+,31+/m0/s1
InChIKeyNNNYXWCCUMDEEA-GZOVZYJDSA-N
XLogP3.76
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate with MolForge

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Related Compounds

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CID 11731674
[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate
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[(1S,2S,3S,6R,7S,8S)-1-ethenyl-1'-(methoxymethyl)-9-methyl-2',10-dioxospiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,3'-indole]-7-yl]methyl benzoate
CID 11202543
ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate
CID 162414547
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
CID 102106113
ethyl (2R,3R,8R)-2'-oxo-1'-prop-2-enylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxylate
CID 94785525
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
CID 132821013
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate (CID 16756825) is ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate is C=CCOC(=O)N(C)[C@@H]1[C@@H](C(=O)OCC)[C@H]2C=C[C@]3(C(=O)N(COC)c4ccccc43)[C@@H]1/C2=C\C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate?
The InChIKey is NNNYXWCCUMDEEA-GZOVZYJDSA-N. The full InChI is InChI=1S/C31H38N2O8/c1-8-16-40-29(37)32(6)26-24(27(35)39-9-2)19-14-15-31(25(26)20(19)17-23(34)41-30(3,4)5)21-12-10-11-13-22(21)33(18-38-7)28(31)36/h8,10-15,17,19,24-26H,1,9,16,18H2,2-7H3/b20-17-/t19-,24-,25+,26+,31+/m0/s1.
What are the key properties of ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate?
ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate is sourced from PubChem (CID 16756825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).