tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate

C33H27NO9 — CID 102457507

IUPACtert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)C=C([C@]1(c3ccccc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc31)C2=O
InChIInChI=1S/C33H27NO9/c1-18(35)41-25-15-16-26(42-19(2)36)28-27(25)24(37)17-22(29(28)38)33(20-11-7-6-8-12-20)21-13-9-10-14-23(21)34(30(33)39)31(40)43-32(3,4)5/h6-17H,1-5H3/t33-/m1/s1
InChIKeyHLGJIPXOVADSQP-MGBGTMOVSA-N
MW581.58 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 102457507) has the molecular formula C33H27NO9 and a molecular weight of 581.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate
PubChem CID102457507
Molecular FormulaC33H27NO9
Molecular Weight581.58 g/mol
Exact Mass581.17
IUPAC Nametert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)C=C([C@]1(c3ccccc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc31)C2=O
InChIInChI=1S/C33H27NO9/c1-18(35)41-25-15-16-26(42-19(2)36)28-27(25)24(37)17-22(29(28)38)33(20-11-7-6-8-12-20)21-13-9-10-14-23(21)34(30(33)39)31(40)43-32(3,4)5/h6-17H,1-5H3/t33-/m1/s1
InChIKeyHLGJIPXOVADSQP-MGBGTMOVSA-N
XLogP5.11
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
CID 102129823
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tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
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CID 122496564
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CID 102488062
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tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate
CID 70106836
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate (CID 102457507) is tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate is CC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)C=C([C@]1(c3ccccc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc31)C2=O.
What is the InChIKey of tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is HLGJIPXOVADSQP-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H27NO9/c1-18(35)41-25-15-16-26(42-19(2)36)28-27(25)24(37)17-22(29(28)38)33(20-11-7-6-8-12-20)21-13-9-10-14-23(21)34(30(33)39)31(40)43-32(3,4)5/h6-17H,1-5H3/t33-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 581.58 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5,8-diacetyloxy-1,4-dioxonaphthalen-2-yl)-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 102457507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).