methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate

C34H28F2N2O6 — CID 69095986

IUPACmethyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCc3ccccc3)cc(F)cc2[nH]1.COC(=O)c1cc2c(OCc3ccccc3)cc(F)cc2[nH]1
InChIInChI=1S/2C17H14FNO3/c2*1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2*2-9,19H,10H2,1H3
InChIKeyJQDUJTPNPUEHRL-UHFFFAOYSA-N
MW598.60 g/mol
LogP7.35
Rot. Bonds8

About methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate

methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate (PubChem CID 69095986) has the molecular formula C34H28F2N2O6 and a molecular weight of 598.60 g/mol. Its IUPAC name is methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate
PubChem CID69095986
Molecular FormulaC34H28F2N2O6
Molecular Weight598.60 g/mol
Exact Mass598.19
IUPAC Namemethyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCc3ccccc3)cc(F)cc2[nH]1.COC(=O)c1cc2c(OCc3ccccc3)cc(F)cc2[nH]1
InChIInChI=1S/2C17H14FNO3/c2*1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2*2-9,19H,10H2,1H3
InChIKeyJQDUJTPNPUEHRL-UHFFFAOYSA-N
XLogP7.35
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate (CID 69095986) is methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate is COC(=O)c1cc2c(OCc3ccccc3)cc(F)cc2[nH]1.COC(=O)c1cc2c(OCc3ccccc3)cc(F)cc2[nH]1.
What is the InChIKey of methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate?
The InChIKey is JQDUJTPNPUEHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14FNO3/c2*1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2*2-9,19H,10H2,1H3.
What are the key properties of methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate?
methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate has a molecular weight of 598.60 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 69095986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).