dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate

C30H27N3O8 — CID 139040977

IUPACdimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)N(c1ccc(C)cc1)[C@@H](c1ccc([N+](=O)[O-])cc1)OC2(C(=O)OC)C(=O)OC
InChIInChI=1S/C30H27N3O8/c1-5-18-31-24-9-7-6-8-23(24)29(26(31)34)30(27(35)39-3,28(36)40-4)41-25(20-12-16-22(17-13-20)33(37)38)32(29)21-14-10-19(2)11-15-21/h5-17,25H,1,18H2,2-4H3/t25-,29+/m1/s1
InChIKeyHMDOCRWHJACLSL-IRPSRAIASA-N
MW557.56 g/mol
LogP3.95
Rot. Bonds7

About dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate

dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate (PubChem CID 139040977) has the molecular formula C30H27N3O8 and a molecular weight of 557.56 g/mol. Its IUPAC name is dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate
PubChem CID139040977
Molecular FormulaC30H27N3O8
Molecular Weight557.56 g/mol
Exact Mass557.18
IUPAC Namedimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)N(c1ccc(C)cc1)[C@@H](c1ccc([N+](=O)[O-])cc1)OC2(C(=O)OC)C(=O)OC
InChIInChI=1S/C30H27N3O8/c1-5-18-31-24-9-7-6-8-23(24)29(26(31)34)30(27(35)39-3,28(36)40-4)41-25(20-12-16-22(17-13-20)33(37)38)32(29)21-14-10-19(2)11-15-21/h5-17,25H,1,18H2,2-4H3/t25-,29+/m1/s1
InChIKeyHMDOCRWHJACLSL-IRPSRAIASA-N
XLogP3.95
TPSA128.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 2924926
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195
(2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one
CID 132536185
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
dimethyl (2S,3S,3aS,6R,6aR)-2-(4-nitrophenyl)-1,3,6-triphenyl-2,3,3a,6-tetrahydrocyclopenta[b]pyrrole-4,6a-dicarboxylate
CID 11296099
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215521
methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate
CID 10721509
ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 11211739
ethyl 4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 101100111
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
1'-prop-2-enylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036177

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate?
The IUPAC name of dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate (CID 139040977) is dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate is C=CCN1C(=O)[C@]2(c3ccccc31)N(c1ccc(C)cc1)[C@@H](c1ccc([N+](=O)[O-])cc1)OC2(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate?
The InChIKey is HMDOCRWHJACLSL-IRPSRAIASA-N. The full InChI is InChI=1S/C30H27N3O8/c1-5-18-31-24-9-7-6-8-23(24)29(26(31)34)30(27(35)39-3,28(36)40-4)41-25(20-12-16-22(17-13-20)33(37)38)32(29)21-14-10-19(2)11-15-21/h5-17,25H,1,18H2,2-4H3/t25-,29+/m1/s1.
What are the key properties of dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate?
dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate has a molecular weight of 557.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate is sourced from PubChem (CID 139040977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).