ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate

C23H17ClF3NO5S — CID 87651587

IUPACethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(OS(=O)(=O)C(F)(F)F)c1ccccc12
InChIInChI=1S/C23H17ClF3NO5S/c1-2-32-22(29)20-17-12-19(33-34(30,31)23(25,26)27)15-8-3-4-9-16(15)21(17)28-18(20)11-13-6-5-7-14(24)10-13/h3-10,12,28H,2,11H2,1H3
InChIKeyXOQAULFBNLYCGQ-UHFFFAOYSA-N
MW511.91 g/mol
LogP5.97
Rot. Bonds6

About ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate

ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate (PubChem CID 87651587) has the molecular formula C23H17ClF3NO5S and a molecular weight of 511.91 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate
PubChem CID87651587
Molecular FormulaC23H17ClF3NO5S
Molecular Weight511.91 g/mol
Exact Mass511.05
IUPAC Nameethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(OS(=O)(=O)C(F)(F)F)c1ccccc12
InChIInChI=1S/C23H17ClF3NO5S/c1-2-32-22(29)20-17-12-19(33-34(30,31)23(25,26)27)15-8-3-4-9-16(15)21(17)28-18(20)11-13-6-5-7-14(24)10-13/h3-10,12,28H,2,11H2,1H3
InChIKeyXOQAULFBNLYCGQ-UHFFFAOYSA-N
XLogP5.97
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.91
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate (CID 87651587) is ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate is CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(OS(=O)(=O)C(F)(F)F)c1ccccc12.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate?
The InChIKey is XOQAULFBNLYCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3NO5S/c1-2-32-22(29)20-17-12-19(33-34(30,31)23(25,26)27)15-8-3-4-9-16(15)21(17)28-18(20)11-13-6-5-7-14(24)10-13/h3-10,12,28H,2,11H2,1H3.
What are the key properties of ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate?
ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate has a molecular weight of 511.91 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)methyl]-5-(trifluoromethylsulfonyloxy)-1H-benzo[g]indole-3-carboxylate is sourced from PubChem (CID 87651587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).