ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate

C34H35F4N3O7 — CID 59418190

IUPACethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC2CCN(CC(O)(c3cn(Cc4cccc(F)c4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C34H35F4N3O7/c1-3-47-32(42)17-22-7-10-30(31(16-22)46-2)48-26-11-13-39(14-12-26)21-33(43,34(36,37)38)28-20-40(19-23-5-4-6-24(35)15-23)29-18-25(41(44)45)8-9-27(28)29/h4-10,15-16,18,20,26,43H,3,11-14,17,19,21H2,1-2H3
InChIKeySZJSPGNBSYRLSD-UHFFFAOYSA-N
MW673.66 g/mol
LogP6.14
Rot. Bonds12

About ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate

ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate (PubChem CID 59418190) has the molecular formula C34H35F4N3O7 and a molecular weight of 673.66 g/mol. Its IUPAC name is ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate
PubChem CID59418190
Molecular FormulaC34H35F4N3O7
Molecular Weight673.66 g/mol
Exact Mass673.24
IUPAC Nameethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC2CCN(CC(O)(c3cn(Cc4cccc(F)c4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C34H35F4N3O7/c1-3-47-32(42)17-22-7-10-30(31(16-22)46-2)48-26-11-13-39(14-12-26)21-33(43,34(36,37)38)28-20-40(19-23-5-4-6-24(35)15-23)29-18-25(41(44)45)8-9-27(28)29/h4-10,15-16,18,20,26,43H,3,11-14,17,19,21H2,1-2H3
InChIKeySZJSPGNBSYRLSD-UHFFFAOYSA-N
XLogP6.14
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate (CID 59418190) is ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate is CCOC(=O)Cc1ccc(OC2CCN(CC(O)(c3cn(Cc4cccc(F)c4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)c(OC)c1.
What is the InChIKey of ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate?
The InChIKey is SZJSPGNBSYRLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N3O7/c1-3-47-32(42)17-22-7-10-30(31(16-22)46-2)48-26-11-13-39(14-12-26)21-33(43,34(36,37)38)28-20-40(19-23-5-4-6-24(35)15-23)29-18-25(41(44)45)8-9-27(28)29/h4-10,15-16,18,20,26,43H,3,11-14,17,19,21H2,1-2H3.
What are the key properties of ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate?
ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate has a molecular weight of 673.66 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methoxy-4-[1-[3,3,3-trifluoro-2-[1-[(3-fluorophenyl)methyl]-6-nitroindol-3-yl]-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]acetate is sourced from PubChem (CID 59418190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).