tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate

C28H42BrN3O5 — CID 171613149

IUPACtert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate
SMILESCc1cc2c(cnn2C2CCCCO2)c(Br)c1CCCCOC(C)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C28H42BrN3O5/c1-19-16-23-22(17-30-32(23)25-11-7-9-14-36-25)26(29)21(19)10-6-8-13-34-20(2)24-18-31(12-15-35-24)27(33)37-28(3,4)5/h16-17,20,24-25H,6-15,18H2,1-5H3
InChIKeyLHVHBWQMWOEOMN-UHFFFAOYSA-N
MW580.56 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate

tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate (PubChem CID 171613149) has the molecular formula C28H42BrN3O5 and a molecular weight of 580.56 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate
PubChem CID171613149
Molecular FormulaC28H42BrN3O5
Molecular Weight580.56 g/mol
Exact Mass579.23
IUPAC Nametert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate
SMILESCc1cc2c(cnn2C2CCCCO2)c(Br)c1CCCCOC(C)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C28H42BrN3O5/c1-19-16-23-22(17-30-32(23)25-11-7-9-14-36-25)26(29)21(19)10-6-8-13-34-20(2)24-18-31(12-15-35-24)27(33)37-28(3,4)5/h16-17,20,24-25H,6-15,18H2,1-5H3
InChIKeyLHVHBWQMWOEOMN-UHFFFAOYSA-N
XLogP6.17
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate (CID 171613149) is tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(Br)c1CCCCOC(C)C1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate?
The InChIKey is LHVHBWQMWOEOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42BrN3O5/c1-19-16-23-22(17-30-32(23)25-11-7-9-14-36-25)26(29)21(19)10-6-8-13-34-20(2)24-18-31(12-15-35-24)27(33)37-28(3,4)5/h16-17,20,24-25H,6-15,18H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate?
tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate has a molecular weight of 580.56 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 171613149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).