tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate

C30H38FN3O2 — CID 123948279

IUPACtert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate
SMILESCCCCC=C(c1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc(F)cc1C
InChIInChI=1S/C30H38FN3O2/c1-6-7-8-9-27(26-12-11-24(31)18-21(26)2)22-10-13-28-23(19-22)20-32-34(28)25-14-16-33(17-15-25)29(35)36-30(3,4)5/h9-13,18-20,25H,6-8,14-17H2,1-5H3
InChIKeyXRPKELZEWPDEGM-UHFFFAOYSA-N
MW491.65 g/mol
LogP7.68
Rot. Bonds6

About tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate (PubChem CID 123948279) has the molecular formula C30H38FN3O2 and a molecular weight of 491.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate
PubChem CID123948279
Molecular FormulaC30H38FN3O2
Molecular Weight491.65 g/mol
Exact Mass491.29
IUPAC Nametert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate
SMILESCCCCC=C(c1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc(F)cc1C
InChIInChI=1S/C30H38FN3O2/c1-6-7-8-9-27(26-12-11-24(31)18-21(26)2)22-10-13-28-23(19-22)20-32-34(28)25-14-16-33(17-15-25)29(35)36-30(3,4)5/h9-13,18-20,25H,6-8,14-17H2,1-5H3
InChIKeyXRPKELZEWPDEGM-UHFFFAOYSA-N
XLogP7.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate (CID 123948279) is tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate is CCCCC=C(c1ccc2c(cnn2C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc(F)cc1C.
What is the InChIKey of tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XRPKELZEWPDEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O2/c1-6-7-8-9-27(26-12-11-24(31)18-21(26)2)22-10-13-28-23(19-22)20-32-34(28)25-14-16-33(17-15-25)29(35)36-30(3,4)5/h9-13,18-20,25H,6-8,14-17H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate has a molecular weight of 491.65 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123948279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).