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

C22H23FN2O2S — CID 71579592

IUPACN,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2cc(O)ccc2-c2c1c1ccccc1n2CCF
InChIInChI=1S/C22H23FN2O2S/c1-3-24(4-2)22(27)21-19-15-7-5-6-8-17(15)25(12-11-23)20(19)16-10-9-14(26)13-18(16)28-21/h5-10,13,21,26H,3-4,11-12H2,1-2H3
InChIKeySDGKIWUBFJUGKZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.00
Rot. Bonds5

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

N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide (PubChem CID 71579592) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide
PubChem CID71579592
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC NameN,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2cc(O)ccc2-c2c1c1ccccc1n2CCF
InChIInChI=1S/C22H23FN2O2S/c1-3-24(4-2)22(27)21-19-15-7-5-6-8-17(15)25(12-11-23)20(19)16-10-9-14(26)13-18(16)28-21/h5-10,13,21,26H,3-4,11-12H2,1-2H3
InChIKeySDGKIWUBFJUGKZ-UHFFFAOYSA-N
XLogP5.00
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The IUPAC name of N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide (CID 71579592) is N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide.
What is the SMILES notation for N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The canonical SMILES for N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide is CCN(CC)C(=O)C1Sc2cc(O)ccc2-c2c1c1ccccc1n2CCF.
What is the InChIKey of N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The InChIKey is SDGKIWUBFJUGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-3-24(4-2)22(27)21-19-15-7-5-6-8-17(15)25(12-11-23)20(19)16-10-9-14(26)13-18(16)28-21/h5-10,13,21,26H,3-4,11-12H2,1-2H3.
What are the key properties of N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide?
N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-11-(2-fluoroethyl)-3-hydroxy-6H-thiochromeno[4,3-b]indole-6-carboxamide is sourced from PubChem (CID 71579592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).