[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate

C20H18ClFN2O4S — CID 150069448

IUPAC[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate
SMILESCC(=O)OC(F)(C1CCc2c([nH]c3ccc(Cl)nc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18ClFN2O4S/c1-12(25)28-20(22,29(26,27)14-5-3-2-4-6-14)13-7-8-15-17(11-13)23-16-9-10-18(21)24-19(15)16/h2-6,9-10,13,23H,7-8,11H2,1H3
InChIKeyDOYOOMMQJGFGOZ-UHFFFAOYSA-N
MW436.89 g/mol
LogP3.98
Rot. Bonds4

About [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate

[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate (PubChem CID 150069448) has the molecular formula C20H18ClFN2O4S and a molecular weight of 436.89 g/mol. Its IUPAC name is [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate.

Molecular Properties

Compound Name[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate
PubChem CID150069448
Molecular FormulaC20H18ClFN2O4S
Molecular Weight436.89 g/mol
Exact Mass436.07
IUPAC Name[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate
SMILESCC(=O)OC(F)(C1CCc2c([nH]c3ccc(Cl)nc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18ClFN2O4S/c1-12(25)28-20(22,29(26,27)14-5-3-2-4-6-14)13-7-8-15-17(11-13)23-16-9-10-18(21)24-19(15)16/h2-6,9-10,13,23H,7-8,11H2,1H3
InChIKeyDOYOOMMQJGFGOZ-UHFFFAOYSA-N
XLogP3.98
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate?
The IUPAC name of [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate (CID 150069448) is [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate.
What is the SMILES notation for [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate?
The canonical SMILES for [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate is CC(=O)OC(F)(C1CCc2c([nH]c3ccc(Cl)nc23)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate?
The InChIKey is DOYOOMMQJGFGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4S/c1-12(25)28-20(22,29(26,27)14-5-3-2-4-6-14)13-7-8-15-17(11-13)23-16-9-10-18(21)24-19(15)16/h2-6,9-10,13,23H,7-8,11H2,1H3.
What are the key properties of [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate?
[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate has a molecular weight of 436.89 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate is sourced from PubChem (CID 150069448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).