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

C22H22ClFN2OS — CID 71580881

IUPAC8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(Cl)ccc1n2CCF
InChIInChI=1S/C22H22ClFN2OS/c1-3-25(4-2)22(27)21-19-16-13-14(23)9-10-17(16)26(12-11-24)20(19)15-7-5-6-8-18(15)28-21/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKeyQOWZZQODNBDIID-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.95
Rot. Bonds5

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

8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide (PubChem CID 71580881) has the molecular formula C22H22ClFN2OS and a molecular weight of 416.95 g/mol. Its IUPAC name is 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide.

Molecular Properties

Compound Name8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
PubChem CID71580881
Molecular FormulaC22H22ClFN2OS
Molecular Weight416.95 g/mol
Exact Mass416.11
IUPAC Name8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
SMILESCCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(Cl)ccc1n2CCF
InChIInChI=1S/C22H22ClFN2OS/c1-3-25(4-2)22(27)21-19-16-13-14(23)9-10-17(16)26(12-11-24)20(19)15-7-5-6-8-18(15)28-21/h5-10,13,21H,3-4,11-12H2,1-2H3
InChIKeyQOWZZQODNBDIID-UHFFFAOYSA-N
XLogP5.95
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The IUPAC name of 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide (CID 71580881) is 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide.
What is the SMILES notation for 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The canonical SMILES for 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide is CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1cc(Cl)ccc1n2CCF.
What is the InChIKey of 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
The InChIKey is QOWZZQODNBDIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2OS/c1-3-25(4-2)22(27)21-19-16-13-14(23)9-10-17(16)26(12-11-24)20(19)15-7-5-6-8-18(15)28-21/h5-10,13,21H,3-4,11-12H2,1-2H3.
What are the key properties of 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide?
8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide has a molecular weight of 416.95 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide is sourced from PubChem (CID 71580881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).