ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate

C30H25F3N2O6 — CID 59417930

IUPACethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC(OCOC)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)cc1
InChIInChI=1S/C30H25F3N2O6/c1-3-40-28(36)23-11-9-21(10-12-23)15-16-29(30(31,32)33,41-20-39-2)26-19-34(18-22-7-5-4-6-8-22)27-17-24(35(37)38)13-14-25(26)27/h4-14,17,19H,3,18,20H2,1-2H3
InChIKeyHFGHYPOFXTUERU-UHFFFAOYSA-N
MW566.53 g/mol
LogP6.20
Rot. Bonds9

About ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate

ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate (PubChem CID 59417930) has the molecular formula C30H25F3N2O6 and a molecular weight of 566.53 g/mol. Its IUPAC name is ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate
PubChem CID59417930
Molecular FormulaC30H25F3N2O6
Molecular Weight566.53 g/mol
Exact Mass566.17
IUPAC Nameethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC(OCOC)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)cc1
InChIInChI=1S/C30H25F3N2O6/c1-3-40-28(36)23-11-9-21(10-12-23)15-16-29(30(31,32)33,41-20-39-2)26-19-34(18-22-7-5-4-6-8-22)27-17-24(35(37)38)13-14-25(26)27/h4-14,17,19H,3,18,20H2,1-2H3
InChIKeyHFGHYPOFXTUERU-UHFFFAOYSA-N
XLogP6.20
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate?
The IUPAC name of ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate (CID 59417930) is ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate?
The canonical SMILES for ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate is CCOC(=O)c1ccc(C#CC(OCOC)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate?
The InChIKey is HFGHYPOFXTUERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O6/c1-3-40-28(36)23-11-9-21(10-12-23)15-16-29(30(31,32)33,41-20-39-2)26-19-34(18-22-7-5-4-6-8-22)27-17-24(35(37)38)13-14-25(26)27/h4-14,17,19H,3,18,20H2,1-2H3.
What are the key properties of ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate?
ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate has a molecular weight of 566.53 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-(methoxymethoxy)but-1-ynyl]benzoate is sourced from PubChem (CID 59417930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).