ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate

C26H28N2O7 — CID 138963915

IUPACethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2NC(=O)OC(C)(C)C)C(=O)O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C26H28N2O7/c1-6-33-22(30)20-19(15-11-7-9-13-17(15)27-24(32)35-25(2,3)4)21(29)34-26(20)16-12-8-10-14-18(16)28(5)23(26)31/h7-14,19-20H,6H2,1-5H3,(H,27,32)/t19-,20+,26+/m1/s1
InChIKeyGTVHKYBXUGDPSD-GOHWNWGWSA-N
MW480.52 g/mol
LogP3.73
Rot. Bonds4

About ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate

ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate (PubChem CID 138963915) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate
PubChem CID138963915
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Nameethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2NC(=O)OC(C)(C)C)C(=O)O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C26H28N2O7/c1-6-33-22(30)20-19(15-11-7-9-13-17(15)27-24(32)35-25(2,3)4)21(29)34-26(20)16-12-8-10-14-18(16)28(5)23(26)31/h7-14,19-20H,6H2,1-5H3,(H,27,32)/t19-,20+,26+/m1/s1
InChIKeyGTVHKYBXUGDPSD-GOHWNWGWSA-N
XLogP3.73
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate?
The IUPAC name of ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate (CID 138963915) is ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate.
What is the SMILES notation for ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate?
The canonical SMILES for ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2NC(=O)OC(C)(C)C)C(=O)O[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate?
The InChIKey is GTVHKYBXUGDPSD-GOHWNWGWSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-6-33-22(30)20-19(15-11-7-9-13-17(15)27-24(32)35-25(2,3)4)21(29)34-26(20)16-12-8-10-14-18(16)28(5)23(26)31/h7-14,19-20H,6H2,1-5H3,(H,27,32)/t19-,20+,26+/m1/s1.
What are the key properties of ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate?
ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3'R,4'S)-1-methyl-4'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5'-dioxospiro[indole-3,2'-oxolane]-3'-carboxylate is sourced from PubChem (CID 138963915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).