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

C24H26FN3O2S — CID 71579593

IUPAC3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2cc(NC(C)=O)ccc2-c2c1c1ccccc1n2CCF
InChIInChI=1S/C24H26FN3O2S/c1-4-27(5-2)24(30)23-21-17-8-6-7-9-19(17)28(13-12-25)22(21)18-11-10-16(26-15(3)29)14-20(18)31-23/h6-11,14,23H,4-5,12-13H2,1-3H3,(H,26,29)
InChIKeyUFZKUMVHQKVATP-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.25
Rot. Bonds6

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

3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide (PubChem CID 71579593) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide.

Molecular Properties

Compound Name3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
PubChem CID71579593
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2cc(NC(C)=O)ccc2-c2c1c1ccccc1n2CCF
InChIInChI=1S/C24H26FN3O2S/c1-4-27(5-2)24(30)23-21-17-8-6-7-9-19(17)28(13-12-25)22(21)18-11-10-16(26-15(3)29)14-20(18)31-23/h6-11,14,23H,4-5,12-13H2,1-3H3,(H,26,29)
InChIKeyUFZKUMVHQKVATP-UHFFFAOYSA-N
XLogP5.25
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The IUPAC name of 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide (CID 71579593) is 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide.
What is the SMILES notation for 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The canonical SMILES for 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide is CCN(CC)C(=O)C1Sc2cc(NC(C)=O)ccc2-c2c1c1ccccc1n2CCF.
What is the InChIKey of 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The InChIKey is UFZKUMVHQKVATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-4-27(5-2)24(30)23-21-17-8-6-7-9-19(17)28(13-12-25)22(21)18-11-10-16(26-15(3)29)14-20(18)31-23/h6-11,14,23H,4-5,12-13H2,1-3H3,(H,26,29).
What are the key properties of 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide is sourced from PubChem (CID 71579593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).