N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide

C23H22F4N2O2S — CID 71580972

IUPACN,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(OC(F)(F)F)ccc1n2CCF
InChIInChI=1S/C23H22F4N2O2S/c1-3-28(4-2)22(30)21-19-16-13-14(31-23(25,26)27)9-10-17(16)29(12-11-24)20(19)15-7-5-6-8-18(15)32-21/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKeyFFJUZLSTYFQXEM-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.19
Rot. Bonds6

About N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide

N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide (PubChem CID 71580972) has the molecular formula C23H22F4N2O2S and a molecular weight of 466.50 g/mol. Its IUPAC name is N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide
PubChem CID71580972
Molecular FormulaC23H22F4N2O2S
Molecular Weight466.50 g/mol
Exact Mass466.13
IUPAC NameN,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(OC(F)(F)F)ccc1n2CCF
InChIInChI=1S/C23H22F4N2O2S/c1-3-28(4-2)22(30)21-19-16-13-14(31-23(25,26)27)9-10-17(16)29(12-11-24)20(19)15-7-5-6-8-18(15)32-21/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKeyFFJUZLSTYFQXEM-UHFFFAOYSA-N
XLogP6.19
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The IUPAC name of N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide (CID 71580972) is N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide.
What is the SMILES notation for N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The canonical SMILES for N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide is CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(OC(F)(F)F)ccc1n2CCF.
What is the InChIKey of N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The InChIKey is FFJUZLSTYFQXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O2S/c1-3-28(4-2)22(30)21-19-16-13-14(31-23(25,26)27)9-10-17(16)29(12-11-24)20(19)15-7-5-6-8-18(15)32-21/h5-10,13,21H,3-4,11-12H2,1-2H3.
What are the key properties of N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-11-(2-fluoroethyl)-8-(trifluoromethoxy)-6H-thiochromeno[4,3-b]indole-6-carboxamide is sourced from PubChem (CID 71580972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).