1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol

C21H14ClF3N2OS — CID 54591436

IUPAC1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(-c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H14ClF3N2OS/c22-14-7-9-15(10-8-14)29-18-16-2-1-11-26-20(16)27-17(18)12-3-5-13(6-4-12)19(28)21(23,24)25/h1-11,19,28H,(H,26,27)
InChIKeyHYQGHAOFZFHQLV-UHFFFAOYSA-N
MW434.87 g/mol
LogP6.63
Rot. Bonds4

About 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol

1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol (PubChem CID 54591436) has the molecular formula C21H14ClF3N2OS and a molecular weight of 434.87 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol
PubChem CID54591436
Molecular FormulaC21H14ClF3N2OS
Molecular Weight434.87 g/mol
Exact Mass434.05
IUPAC Name1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(-c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H14ClF3N2OS/c22-14-7-9-15(10-8-14)29-18-16-2-1-11-26-20(16)27-17(18)12-3-5-13(6-4-12)19(28)21(23,24)25/h1-11,19,28H,(H,26,27)
InChIKeyHYQGHAOFZFHQLV-UHFFFAOYSA-N
XLogP6.63
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol (CID 54591436) is 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol is OC(c1ccc(-c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is HYQGHAOFZFHQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2OS/c22-14-7-9-15(10-8-14)29-18-16-2-1-11-26-20(16)27-17(18)12-3-5-13(6-4-12)19(28)21(23,24)25/h1-11,19,28H,(H,26,27).
What are the key properties of 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol?
1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 434.87 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 54591436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).