N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide

C26H27F3N4O2 — CID 59437276

IUPACN-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3C(=O)NC(C)C(C)C)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H27F3N4O2/c1-5-12-32-15-21(20-8-6-7-9-23(20)32)25(35,26(27,28)29)19-10-11-22-18(13-19)14-30-33(22)24(34)31-17(4)16(2)3/h5-11,13-17,35H,1,12H2,2-4H3,(H,31,34)
InChIKeySJXPEADVVOEMHK-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.58
Rot. Bonds6

About N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide

N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide (PubChem CID 59437276) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide
PubChem CID59437276
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC NameN-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3C(=O)NC(C)C(C)C)c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H27F3N4O2/c1-5-12-32-15-21(20-8-6-7-9-23(20)32)25(35,26(27,28)29)19-10-11-22-18(13-19)14-30-33(22)24(34)31-17(4)16(2)3/h5-11,13-17,35H,1,12H2,2-4H3,(H,31,34)
InChIKeySJXPEADVVOEMHK-UHFFFAOYSA-N
XLogP5.58
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide?
The IUPAC name of N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide (CID 59437276) is N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide is C=CCn1cc(C(O)(c2ccc3c(cnn3C(=O)NC(C)C(C)C)c2)C(F)(F)F)c2ccccc21.
What is the InChIKey of N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide?
The InChIKey is SJXPEADVVOEMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-5-12-32-15-21(20-8-6-7-9-23(20)32)25(35,26(27,28)29)19-10-11-22-18(13-19)14-30-33(22)24(34)31-17(4)16(2)3/h5-11,13-17,35H,1,12H2,2-4H3,(H,31,34).
What are the key properties of N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide?
N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-5-[2,2,2-trifluoro-1-hydroxy-1-(1-prop-2-enylindol-3-yl)ethyl]indazole-1-carboxamide is sourced from PubChem (CID 59437276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).