(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate

C22H12F5NO2 — CID 16681599

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H12F5NO2/c23-16-17(24)19(26)21(20(27)18(16)25)30-22(29)14-11-28(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2
InChIKeyUABOEOCBNCITSJ-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.60
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate

(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate (PubChem CID 16681599) has the molecular formula C22H12F5NO2 and a molecular weight of 417.33 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
PubChem CID16681599
Molecular FormulaC22H12F5NO2
Molecular Weight417.33 g/mol
Exact Mass417.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H12F5NO2/c23-16-17(24)19(26)21(20(27)18(16)25)30-22(29)14-11-28(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2
InChIKeyUABOEOCBNCITSJ-UHFFFAOYSA-N
XLogP5.60
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
CID 657635
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
1-benzyl-N-methyl-N-phenylindole-3-carboxamide
CID 26719094
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1-benzylindole-3-carboxylate
CID 56810356
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-benzylindole-3-carboxylate
CID 55442176
(1-methylpiperidin-2-yl)methyl 1-benzylindole-3-carboxylate
CID 19891962

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate (CID 16681599) is (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate?
The InChIKey is UABOEOCBNCITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5NO2/c23-16-17(24)19(26)21(20(27)18(16)25)30-22(29)14-11-28(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate has a molecular weight of 417.33 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate is sourced from PubChem (CID 16681599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).