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

C24H21FN2O2S — CID 71535777

IUPAC1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3C2c2ccccc2F)cc1
InChIInChI=1S/C24H21FN2O2S/c1-16-10-12-17(13-11-16)30(28,29)27-15-14-22-23(19-7-3-5-9-21(19)26-22)24(27)18-6-2-4-8-20(18)25/h2-13,24,26H,14-15H2,1H3
InChIKeyFUUURMAFLLDEFK-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.95
Rot. Bonds3

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

1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 71535777) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID71535777
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3C2c2ccccc2F)cc1
InChIInChI=1S/C24H21FN2O2S/c1-16-10-12-17(13-11-16)30(28,29)27-15-14-22-23(19-7-3-5-9-21(19)26-22)24(27)18-6-2-4-8-20(18)25/h2-13,24,26H,14-15H2,1H3
InChIKeyFUUURMAFLLDEFK-UHFFFAOYSA-N
XLogP4.95
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056
(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
CID 71734664
5-methyl-1-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139247527
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 71535777) is 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1ccc(S(=O)(=O)N2CCc3[nH]c4ccccc4c3C2c2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is FUUURMAFLLDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-16-10-12-17(13-11-16)30(28,29)27-15-14-22-23(19-7-3-5-9-21(19)26-22)24(27)18-6-2-4-8-20(18)25/h2-13,24,26H,14-15H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 420.51 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 71535777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).