2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate

C18H17F3N2O5S — CID 87097511

IUPAC2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCN(C)CCOC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C18H17F3N2O5S/c1-22(2)9-10-27-17(24)16-13-5-3-4-6-14(13)23-11-12(7-8-15(16)23)28-29(25,26)18(19,20)21/h3-8,11H,9-10H2,1-2H3
InChIKeyLDXHDDNPPOMLTH-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.04
Rot. Bonds6

About 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate

2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate (PubChem CID 87097511) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
PubChem CID87097511
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate
SMILESCN(C)CCOC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C18H17F3N2O5S/c1-22(2)9-10-27-17(24)16-13-5-3-4-6-14(13)23-11-12(7-8-15(16)23)28-29(25,26)18(19,20)21/h3-8,11H,9-10H2,1-2H3
InChIKeyLDXHDDNPPOMLTH-UHFFFAOYSA-N
XLogP3.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate (CID 87097511) is 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate is CN(C)CCOC(=O)c1c2ccccc2n2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is LDXHDDNPPOMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c1-22(2)9-10-27-17(24)16-13-5-3-4-6-14(13)23-11-12(7-8-15(16)23)28-29(25,26)18(19,20)21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate?
2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 430.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 7-(trifluoromethylsulfonyloxy)pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 87097511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).