5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile

C24H23F3N4O — CID 122642365

IUPAC5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1nc2c(c(C)c1C#N)N=C(C(O)(c1c(C)c(C)c(C)c3c1ccn3C)C(F)(F)F)C2
InChIInChI=1S/C24H23F3N4O/c1-11-12(2)20(16-7-8-31(6)22(16)13(11)3)23(32,24(25,26)27)19-9-18-21(30-19)14(4)17(10-28)15(5)29-18/h7-8,32H,9H2,1-6H3
InChIKeyREKNWVFPAOAGGD-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.07
Rot. Bonds2

About 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile

5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile (PubChem CID 122642365) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile
PubChem CID122642365
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC Name5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1nc2c(c(C)c1C#N)N=C(C(O)(c1c(C)c(C)c(C)c3c1ccn3C)C(F)(F)F)C2
InChIInChI=1S/C24H23F3N4O/c1-11-12(2)20(16-7-8-31(6)22(16)13(11)3)23(32,24(25,26)27)19-9-18-21(30-19)14(4)17(10-28)15(5)29-18/h7-8,32H,9H2,1-6H3
InChIKeyREKNWVFPAOAGGD-UHFFFAOYSA-N
XLogP5.07
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile (CID 122642365) is 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile is Cc1nc2c(c(C)c1C#N)N=C(C(O)(c1c(C)c(C)c(C)c3c1ccn3C)C(F)(F)F)C2.
What is the InChIKey of 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The InChIKey is REKNWVFPAOAGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O/c1-11-12(2)20(16-7-8-31(6)22(16)13(11)3)23(32,24(25,26)27)19-9-18-21(30-19)14(4)17(10-28)15(5)29-18/h7-8,32H,9H2,1-6H3.
What are the key properties of 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile has a molecular weight of 440.47 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-3H-pyrrolo[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 122642365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).