(1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C48H42F2N4O4S2 — CID 139092499

IUPAC(1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3[C@@H]2c2ccc(F)cc2)cc1.Cc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/2C24H21FN2O2S/c2*1-16-6-12-19(13-7-16)30(28,29)27-15-14-22-23(20-4-2-3-5-21(20)26-22)24(27)17-8-10-18(25)11-9-17/h2*2-13,24,26H,14-15H2,1H3/t2*24-/m10/s1
InChIKeyCGDJGHZFBHACRY-STCDVQFJSA-N
MW841.02 g/mol
LogP9.90
Rot. Bonds6

About (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

(1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 139092499) has the molecular formula C48H42F2N4O4S2 and a molecular weight of 841.02 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID139092499
Molecular FormulaC48H42F2N4O4S2
Molecular Weight841.02 g/mol
Exact Mass840.26
IUPAC Name(1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3[C@@H]2c2ccc(F)cc2)cc1.Cc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/2C24H21FN2O2S/c2*1-16-6-12-19(13-7-16)30(28,29)27-15-14-22-23(20-4-2-3-5-21(20)26-22)24(27)17-8-10-18(25)11-9-17/h2*2-13,24,26H,14-15H2,1H3/t2*24-/m10/s1
InChIKeyCGDJGHZFBHACRY-STCDVQFJSA-N
XLogP9.90
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 139092499) is (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3[C@@H]2c2ccc(F)cc2)cc1.Cc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is CGDJGHZFBHACRY-STCDVQFJSA-N. The full InChI is InChI=1S/2C24H21FN2O2S/c2*1-16-6-12-19(13-7-16)30(28,29)27-15-14-22-23(20-4-2-3-5-21(20)26-22)24(27)17-8-10-18(25)11-9-17/h2*2-13,24,26H,14-15H2,1H3/t2*24-/m10/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
(1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 841.02 g/mol, XLogP of 9.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;(1R)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 139092499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).