cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate

C24H22F3N3O3 — CID 59437325

IUPACcyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
SMILESCn1cc(C(O)(c2ccc3c(cnn3C(=O)OC3CCCC3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C24H22F3N3O3/c1-29-14-19(18-8-4-5-9-21(18)29)23(32,24(25,26)27)16-10-11-20-15(12-16)13-28-30(20)22(31)33-17-6-2-3-7-17/h4-5,8-14,17,32H,2-3,6-7H2,1H3
InChIKeyMZADKQRNWMAPIN-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.25
Rot. Bonds3

About cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate

cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate (PubChem CID 59437325) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
PubChem CID59437325
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Namecyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
SMILESCn1cc(C(O)(c2ccc3c(cnn3C(=O)OC3CCCC3)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C24H22F3N3O3/c1-29-14-19(18-8-4-5-9-21(18)29)23(32,24(25,26)27)16-10-11-20-15(12-16)13-28-30(20)22(31)33-17-6-2-3-7-17/h4-5,8-14,17,32H,2-3,6-7H2,1H3
InChIKeyMZADKQRNWMAPIN-UHFFFAOYSA-N
XLogP5.25
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The IUPAC name of cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate (CID 59437325) is cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate.
What is the SMILES notation for cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The canonical SMILES for cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate is Cn1cc(C(O)(c2ccc3c(cnn3C(=O)OC3CCCC3)c2)C(F)(F)F)c2ccccc21.
What is the InChIKey of cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The InChIKey is MZADKQRNWMAPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-29-14-19(18-8-4-5-9-21(18)29)23(32,24(25,26)27)16-10-11-20-15(12-16)13-28-30(20)22(31)33-17-6-2-3-7-17/h4-5,8-14,17,32H,2-3,6-7H2,1H3.
What are the key properties of cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate has a molecular weight of 457.45 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate is sourced from PubChem (CID 59437325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).