tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate

C27H32BrN3O5 — CID 170559367

IUPACtert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)Cc1ccccc1OCc1nn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2ccc(Br)cc12
InChIInChI=1S/C27H32BrN3O5/c1-5-34-25(32)14-18-8-6-7-9-24(18)35-17-22-21-15-19(28)10-11-23(21)31(29-22)20-12-13-30(16-20)26(33)36-27(2,3)4/h6-11,15,20H,5,12-14,16-17H2,1-4H3/t20-/m1/s1
InChIKeyORCOBCFXLDWAKE-HXUWFJFHSA-N
MW558.47 g/mol
LogP5.67
Rot. Bonds7

About tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 170559367) has the molecular formula C27H32BrN3O5 and a molecular weight of 558.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID170559367
Molecular FormulaC27H32BrN3O5
Molecular Weight558.47 g/mol
Exact Mass557.15
IUPAC Nametert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)Cc1ccccc1OCc1nn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2ccc(Br)cc12
InChIInChI=1S/C27H32BrN3O5/c1-5-34-25(32)14-18-8-6-7-9-24(18)35-17-22-21-15-19(28)10-11-23(21)31(29-22)20-12-13-30(16-20)26(33)36-27(2,3)4/h6-11,15,20H,5,12-14,16-17H2,1-4H3/t20-/m1/s1
InChIKeyORCOBCFXLDWAKE-HXUWFJFHSA-N
XLogP5.67
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
CID 170558803
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824
ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
CID 170559626
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
CID 170559750
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
CID 175498362
ethyl 2-[2-[[5-(3-cyano-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559405
3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid
CID 175498415
methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
CID 170559738
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
tert-butyl 3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 130247405
ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate
CID 175636566
tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 144847127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate (CID 170559367) is tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate is CCOC(=O)Cc1ccccc1OCc1nn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2ccc(Br)cc12.
What is the InChIKey of tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is ORCOBCFXLDWAKE-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32BrN3O5/c1-5-34-25(32)14-18-8-6-7-9-24(18)35-17-22-21-15-19(28)10-11-23(21)31(29-22)20-12-13-30(16-20)26(33)36-27(2,3)4/h6-11,15,20H,5,12-14,16-17H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 558.47 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[5-bromo-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170559367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).