4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate

C12H7F3N2O3S — CID 150802769

IUPAC4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nccc2c1C=C1N=CC=C1C2)C(F)(F)F
InChIInChI=1S/C12H7F3N2O3S/c13-12(14,15)21(18,19)20-11-9-6-10-8(2-3-16-10)5-7(9)1-4-17-11/h1-4,6H,5H2
InChIKeyKGFJWTJYAGIDIA-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.22
Rot. Bonds2

About 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate

4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate (PubChem CID 150802769) has the molecular formula C12H7F3N2O3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate
PubChem CID150802769
Molecular FormulaC12H7F3N2O3S
Molecular Weight316.26 g/mol
Exact Mass316.01
IUPAC Name4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nccc2c1C=C1N=CC=C1C2)C(F)(F)F
InChIInChI=1S/C12H7F3N2O3S/c13-12(14,15)21(18,19)20-11-9-6-10-8(2-3-16-10)5-7(9)1-4-17-11/h1-4,6H,5H2
InChIKeyKGFJWTJYAGIDIA-UHFFFAOYSA-N
XLogP2.22
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

thieno[3,2-c]pyridin-4-yl trifluoromethanesulfonate
CID 169135002
(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
[4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate
CID 164938404
[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
CID 154017837
[3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate
CID 18182196
(5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate
CID 58524749
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl) trifluoromethanesulfonate
CID 162578882
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[5,11,17,23,29,35-hexatert-butyl-38,39,40,42-tetrahydroxy-41-(trifluoromethylsulfonyloxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] trifluoromethanesulfonate
CID 132546819
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193

Frequently Asked Questions

What is the IUPAC name of 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate?
The IUPAC name of 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate (CID 150802769) is 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate.
What is the SMILES notation for 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate?
The canonical SMILES for 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate is O=S(=O)(Oc1nccc2c1C=C1N=CC=C1C2)C(F)(F)F.
What is the InChIKey of 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate?
The InChIKey is KGFJWTJYAGIDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3S/c13-12(14,15)21(18,19)20-11-9-6-10-8(2-3-16-10)5-7(9)1-4-17-11/h1-4,6H,5H2.
What are the key properties of 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate?
4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate has a molecular weight of 316.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrrolo[3,2-g]isoquinolin-8-yl trifluoromethanesulfonate is sourced from PubChem (CID 150802769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).