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

C22H22F2N2OS — CID 58382973

IUPACN,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2c(F)cccc2-c2c1c1ccccc1n2CCF
InChIInChI=1S/C22H22F2N2OS/c1-3-25(4-2)22(27)21-18-14-8-5-6-11-17(14)26(13-12-23)19(18)15-9-7-10-16(24)20(15)28-21/h5-11,21H,3-4,12-13H2,1-2H3
InChIKeyKMVCCYAPFSUDPB-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.43
Rot. Bonds5

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

N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide (PubChem CID 58382973) has the molecular formula C22H22F2N2OS and a molecular weight of 400.49 g/mol. Its IUPAC name is N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
PubChem CID58382973
Molecular FormulaC22H22F2N2OS
Molecular Weight400.49 g/mol
Exact Mass400.14
IUPAC NameN,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2c(F)cccc2-c2c1c1ccccc1n2CCF
InChIInChI=1S/C22H22F2N2OS/c1-3-25(4-2)22(27)21-18-14-8-5-6-11-17(14)26(13-12-23)19(18)15-9-7-10-16(24)20(15)28-21/h5-11,21H,3-4,12-13H2,1-2H3
InChIKeyKMVCCYAPFSUDPB-UHFFFAOYSA-N
XLogP5.43
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The IUPAC name of N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide (CID 58382973) is N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide.
What is the SMILES notation for N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The canonical SMILES for N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide is CCN(CC)C(=O)C1Sc2c(F)cccc2-c2c1c1ccccc1n2CCF.
What is the InChIKey of N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The InChIKey is KMVCCYAPFSUDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2OS/c1-3-25(4-2)22(27)21-18-14-8-5-6-11-17(14)26(13-12-23)19(18)15-9-7-10-16(24)20(15)28-21/h5-11,21H,3-4,12-13H2,1-2H3.
What are the key properties of N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-fluoro-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide is sourced from PubChem (CID 58382973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).