[2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate

C26H30F3N3O6S — CID 87869816

IUPAC[2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2[nH]c3c(c2c1)CCN(CC(O)CO)C31CCN(CCOc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C26H30F3N3O6S/c27-26(28,29)39(35,36)38-20-6-7-23-22(14-20)21-8-10-32(15-18(34)16-33)25(24(21)30-23)9-11-31(17-25)12-13-37-19-4-2-1-3-5-19/h1-7,14,18,30,33-34H,8-13,15-17H2
InChIKeyGGIUABUZHRRWDJ-UHFFFAOYSA-N
MW569.60 g/mol
LogP2.59
Rot. Bonds9

About [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate

[2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate (PubChem CID 87869816) has the molecular formula C26H30F3N3O6S and a molecular weight of 569.60 g/mol. Its IUPAC name is [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate
PubChem CID87869816
Molecular FormulaC26H30F3N3O6S
Molecular Weight569.60 g/mol
Exact Mass569.18
IUPAC Name[2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2[nH]c3c(c2c1)CCN(CC(O)CO)C31CCN(CCOc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C26H30F3N3O6S/c27-26(28,29)39(35,36)38-20-6-7-23-22(14-20)21-8-10-32(15-18(34)16-33)25(24(21)30-23)9-11-31(17-25)12-13-37-19-4-2-1-3-5-19/h1-7,14,18,30,33-34H,8-13,15-17H2
InChIKeyGGIUABUZHRRWDJ-UHFFFAOYSA-N
XLogP2.59
TPSA115.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-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

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate (CID 87869816) is [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2[nH]c3c(c2c1)CCN(CC(O)CO)C31CCN(CCOc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate?
The InChIKey is GGIUABUZHRRWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O6S/c27-26(28,29)39(35,36)38-20-6-7-23-22(14-20)21-8-10-32(15-18(34)16-33)25(24(21)30-23)9-11-31(17-25)12-13-37-19-4-2-1-3-5-19/h1-7,14,18,30,33-34H,8-13,15-17H2.
What are the key properties of [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate?
[2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate has a molecular weight of 569.60 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87869816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).