tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate

C28H36F3N5O8S2 — CID 86641500

IUPACtert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C(=O)OC(C)(C)C)C2)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H36N5O5S.CHF3O3S/c1-19-8-11-29(12-9-19)25(33)20-6-7-23-21(16-20)22-17-30(26(34)37-27(2,3)4)13-10-24(22)32(23)38(35,36)31-15-14-28(5)18-31;2-1(3,4)8(5,6)7/h6-7,14-16,18-19H,8-13,17H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyLBCYWVFHYAURKK-UHFFFAOYSA-M
MW691.75 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate

tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate (PubChem CID 86641500) has the molecular formula C28H36F3N5O8S2 and a molecular weight of 691.75 g/mol. Its IUPAC name is tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate
PubChem CID86641500
Molecular FormulaC28H36F3N5O8S2
Molecular Weight691.75 g/mol
Exact Mass691.20
IUPAC Nametert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C(=O)OC(C)(C)C)C2)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H36N5O5S.CHF3O3S/c1-19-8-11-29(12-9-19)25(33)20-6-7-23-21(16-20)22-17-30(26(34)37-27(2,3)4)13-10-24(22)32(23)38(35,36)31-15-14-28(5)18-31;2-1(3,4)8(5,6)7/h6-7,14-16,18-19H,8-13,17H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyLBCYWVFHYAURKK-UHFFFAOYSA-M
XLogP3.13
TPSA154.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.75
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;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 tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate (CID 86641500) is tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C(=O)OC(C)(C)C)C2)CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate?
The InChIKey is LBCYWVFHYAURKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N5O5S.CHF3O3S/c1-19-8-11-29(12-9-19)25(33)20-6-7-23-21(16-20)22-17-30(26(34)37-27(2,3)4)13-10-24(22)32(23)38(35,36)31-15-14-28(5)18-31;2-1(3,4)8(5,6)7/h6-7,14-16,18-19H,8-13,17H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate?
tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate has a molecular weight of 691.75 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 86641500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).