(1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]

C25H20ClFN2S — CID 2094109

IUPAC(1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]
SMILESFc1ccc2c(c1)[C@]1(CCS2)NC[C@H](c2ccccc2Cl)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H20ClFN2S/c26-20-7-3-1-5-16(20)18-14-28-25(11-12-30-22-10-9-15(27)13-19(22)25)24-23(18)17-6-2-4-8-21(17)29-24/h1-10,13,18,28-29H,11-12,14H2/t18-,25+/m1/s1
InChIKeyJQLRMDZIHIYDEG-CJAUYULYSA-N
MW434.97 g/mol
LogP6.43
Rot. Bonds1

About (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]

(1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene] (PubChem CID 2094109) has the molecular formula C25H20ClFN2S and a molecular weight of 434.97 g/mol. Its IUPAC name is (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene].

Molecular Properties

Compound Name(1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]
PubChem CID2094109
Molecular FormulaC25H20ClFN2S
Molecular Weight434.97 g/mol
Exact Mass434.10
IUPAC Name(1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]
SMILESFc1ccc2c(c1)[C@]1(CCS2)NC[C@H](c2ccccc2Cl)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H20ClFN2S/c26-20-7-3-1-5-16(20)18-14-28-25(11-12-30-22-10-9-15(27)13-19(22)25)24-23(18)17-6-2-4-8-21(17)29-24/h1-10,13,18,28-29H,11-12,14H2/t18-,25+/m1/s1
InChIKeyJQLRMDZIHIYDEG-CJAUYULYSA-N
XLogP6.43
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene] with MolForge

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Related Compounds

4-(2-chlorophenyl)-1-methyl-1-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3433325
1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5031728
4-(2,3-dimethoxyphenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]
CID 4851787
(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one
CID 2110993
6-fluorospiro[2,3-dihydrothiochromene-4,2'-cyclopropane]-1'-amine
CID 105463194
(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2393904
(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]
CID 2405413
(4R)-6-fluoro-3'-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]spiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione
CID 8893784
(2S,9R)-9-(2-chlorophenyl)-4-(2-hydroxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6572777
3-(6-fluoro-2H-thiochromen-4-yl)-1H-indole
CID 71680040
4-methyl-2,3-dihydrothiochromene-4-thiol
CID 142608887
17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 86294695

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]?
The IUPAC name of (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene] (CID 2094109) is (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene].
What is the SMILES notation for (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]?
The canonical SMILES for (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene] is Fc1ccc2c(c1)[C@]1(CCS2)NC[C@H](c2ccccc2Cl)c2c1[nH]c1ccccc21.
What is the InChIKey of (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]?
The InChIKey is JQLRMDZIHIYDEG-CJAUYULYSA-N. The full InChI is InChI=1S/C25H20ClFN2S/c26-20-7-3-1-5-16(20)18-14-28-25(11-12-30-22-10-9-15(27)13-19(22)25)24-23(18)17-6-2-4-8-21(17)29-24/h1-10,13,18,28-29H,11-12,14H2/t18-,25+/m1/s1.
What are the key properties of (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene]?
(1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene] has a molecular weight of 434.97 g/mol, XLogP of 6.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(2-chlorophenyl)-6'-fluorospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-2,3-dihydrothiochromene] is sourced from PubChem (CID 2094109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).