1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile

C25H23FN4OS — CID 59425560

IUPAC1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile
SMILESCc1csc(Nc2ccc(-c3c(C#N)c4ccc(OCCF)cc4n3C3CCC3)cc2)n1
InChIInChI=1S/C25H23FN4OS/c1-16-15-32-25(28-16)29-18-7-5-17(6-8-18)24-22(14-27)21-10-9-20(31-12-11-26)13-23(21)30(24)19-3-2-4-19/h5-10,13,15,19H,2-4,11-12H2,1H3,(H,28,29)
InChIKeyZZDXXXOFSVPPRX-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.76
Rot. Bonds7

About 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile

1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile (PubChem CID 59425560) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile
PubChem CID59425560
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile
SMILESCc1csc(Nc2ccc(-c3c(C#N)c4ccc(OCCF)cc4n3C3CCC3)cc2)n1
InChIInChI=1S/C25H23FN4OS/c1-16-15-32-25(28-16)29-18-7-5-17(6-8-18)24-22(14-27)21-10-9-20(31-12-11-26)13-23(21)30(24)19-3-2-4-19/h5-10,13,15,19H,2-4,11-12H2,1H3,(H,28,29)
InChIKeyZZDXXXOFSVPPRX-UHFFFAOYSA-N
XLogP6.76
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile (CID 59425560) is 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile is Cc1csc(Nc2ccc(-c3c(C#N)c4ccc(OCCF)cc4n3C3CCC3)cc2)n1.
What is the InChIKey of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile?
The InChIKey is ZZDXXXOFSVPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-16-15-32-25(28-16)29-18-7-5-17(6-8-18)24-22(14-27)21-10-9-20(31-12-11-26)13-23(21)30(24)19-3-2-4-19/h5-10,13,15,19H,2-4,11-12H2,1H3,(H,28,29).
What are the key properties of 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile?
1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile has a molecular weight of 446.55 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59425560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).