(1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

C20H18F2INO2S — CID 160788769

IUPAC(1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(I)cc2F)N1S(C)(=O)=O
InChIInChI=1S/C20H18F2INO2S/c1-11-7-15-14-6-4-3-5-12(14)8-16(15)20(24(11)27(2,25)26)19-17(21)9-13(23)10-18(19)22/h3-6,9-11,20H,7-8H2,1-2H3/t11-,20+/m1/s1
InChIKeySBOJBYVJEIKPKT-GIPWTMENSA-N
MW501.34 g/mol
LogP4.67
Rot. Bonds2

About (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

(1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (PubChem CID 160788769) has the molecular formula C20H18F2INO2S and a molecular weight of 501.34 g/mol. Its IUPAC name is (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
PubChem CID160788769
Molecular FormulaC20H18F2INO2S
Molecular Weight501.34 g/mol
Exact Mass501.01
IUPAC Name(1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(I)cc2F)N1S(C)(=O)=O
InChIInChI=1S/C20H18F2INO2S/c1-11-7-15-14-6-4-3-5-12(14)8-16(15)20(24(11)27(2,25)26)19-17(21)9-13(23)10-18(19)22/h3-6,9-11,20H,7-8H2,1-2H3/t11-,20+/m1/s1
InChIKeySBOJBYVJEIKPKT-GIPWTMENSA-N
XLogP4.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 158221259
8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol
CID 158841731
2-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]phenoxy]ethanol
CID 159172635
[2-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]-4-pyridinyl]methanol
CID 158363576
methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate
CID 147154829
(1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol
CID 167550848
methyl 4-[4-[3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]propyl]piperazin-1-yl]butanoate
CID 159114495
2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid
CID 157262070
(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 164982259
methyl 4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]benzoate
CID 159536862
2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane
CID 159765093
(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(1S,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 160578907

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The IUPAC name of (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (CID 160788769) is (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The canonical SMILES for (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(I)cc2F)N1S(C)(=O)=O.
What is the InChIKey of (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The InChIKey is SBOJBYVJEIKPKT-GIPWTMENSA-N. The full InChI is InChI=1S/C20H18F2INO2S/c1-11-7-15-14-6-4-3-5-12(14)8-16(15)20(24(11)27(2,25)26)19-17(21)9-13(23)10-18(19)22/h3-6,9-11,20H,7-8H2,1-2H3/t11-,20+/m1/s1.
What are the key properties of (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
(1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine has a molecular weight of 501.34 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 160788769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).