tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate

C38H40N2O9 — CID 122386902

IUPACtert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCCOC(=O)C[C@H]1[C@H](/C=C/C(=O)OC)[C@@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C38H40N2O9/c1-6-48-31(42)23-27-26(21-22-30(41)47-5)32(24-15-9-7-10-16-24)34(40(45)46)33(27)38(25-17-11-8-12-18-25)28-19-13-14-20-29(28)39(35(38)43)36(44)49-37(2,3)4/h7-22,26-27,32-34H,6,23H2,1-5H3/b22-21+/t26-,27-,32+,33+,34+,38-/m0/s1
InChIKeyDMRFWOJSQGEGCR-KBUYKRCUSA-N
MW668.74 g/mol
LogP6.23
Rot. Bonds9

About tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 122386902) has the molecular formula C38H40N2O9 and a molecular weight of 668.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID122386902
Molecular FormulaC38H40N2O9
Molecular Weight668.74 g/mol
Exact Mass668.27
IUPAC Nametert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCCOC(=O)C[C@H]1[C@H](/C=C/C(=O)OC)[C@@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C38H40N2O9/c1-6-48-31(42)23-27-26(21-22-30(41)47-5)32(24-15-9-7-10-16-24)34(40(45)46)33(27)38(25-17-11-8-12-18-25)28-19-13-14-20-29(28)39(35(38)43)36(44)49-37(2,3)4/h7-22,26-27,32-34H,6,23H2,1-5H3/b22-21+/t26-,27-,32+,33+,34+,38-/m0/s1
InChIKeyDMRFWOJSQGEGCR-KBUYKRCUSA-N
XLogP6.23
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

tert-butyl (3R)-3-benzyl-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxoindole-1-carboxylate
CID 122386900
tert-butyl (3R)-3-benzyl-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(4-methoxyphenyl)-5-nitrocyclopentyl]-2-oxoindole-1-carboxylate
CID 122386909
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
CID 122380076
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659953
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659156
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659677
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate (CID 122386902) is tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate is CCOC(=O)C[C@H]1[C@H](/C=C/C(=O)OC)[C@@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is DMRFWOJSQGEGCR-KBUYKRCUSA-N. The full InChI is InChI=1S/C38H40N2O9/c1-6-48-31(42)23-27-26(21-22-30(41)47-5)32(24-15-9-7-10-16-24)34(40(45)46)33(27)38(25-17-11-8-12-18-25)28-19-13-14-20-29(28)39(35(38)43)36(44)49-37(2,3)4/h7-22,26-27,32-34H,6,23H2,1-5H3/b22-21+/t26-,27-,32+,33+,34+,38-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 668.74 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 122386902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).