tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate

C37H42BrClFN3O5 — CID 58538052

IUPACtert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate
SMILESCCCC(c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)C(c1ccc(Cl)cc1)c1nn(C(=O)OC(C)(C)C)c2c(F)cc(Br)cc12
InChIInChI=1S/C37H42BrClFN3O5/c1-8-9-27(22-10-12-24(13-11-22)34(45)41-19-18-30(44)47-36(2,3)4)31(23-14-16-26(39)17-15-23)32-28-20-25(38)21-29(40)33(28)43(42-32)35(46)48-37(5,6)7/h10-17,20-21,27,31H,8-9,18-19H2,1-7H3,(H,41,45)
InChIKeyXYVJWIPTRGYTRR-UHFFFAOYSA-N
MW743.11 g/mol
LogP9.55
Rot. Bonds10

About tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate

tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate (PubChem CID 58538052) has the molecular formula C37H42BrClFN3O5 and a molecular weight of 743.11 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate
PubChem CID58538052
Molecular FormulaC37H42BrClFN3O5
Molecular Weight743.11 g/mol
Exact Mass741.20
IUPAC Nametert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate
SMILESCCCC(c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)C(c1ccc(Cl)cc1)c1nn(C(=O)OC(C)(C)C)c2c(F)cc(Br)cc12
InChIInChI=1S/C37H42BrClFN3O5/c1-8-9-27(22-10-12-24(13-11-22)34(45)41-19-18-30(44)47-36(2,3)4)31(23-14-16-26(39)17-15-23)32-28-20-25(38)21-29(40)33(28)43(42-32)35(46)48-37(5,6)7/h10-17,20-21,27,31H,8-9,18-19H2,1-7H3,(H,41,45)
InChIKeyXYVJWIPTRGYTRR-UHFFFAOYSA-N
XLogP9.55
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.11
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate (CID 58538052) is tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate is CCCC(c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)C(c1ccc(Cl)cc1)c1nn(C(=O)OC(C)(C)C)c2c(F)cc(Br)cc12.
What is the InChIKey of tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate?
The InChIKey is XYVJWIPTRGYTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42BrClFN3O5/c1-8-9-27(22-10-12-24(13-11-22)34(45)41-19-18-30(44)47-36(2,3)4)31(23-14-16-26(39)17-15-23)32-28-20-25(38)21-29(40)33(28)43(42-32)35(46)48-37(5,6)7/h10-17,20-21,27,31H,8-9,18-19H2,1-7H3,(H,41,45).
What are the key properties of tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate?
tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate has a molecular weight of 743.11 g/mol, XLogP of 9.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-[1-(4-chlorophenyl)-2-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]pentyl]-7-fluoroindazole-1-carboxylate is sourced from PubChem (CID 58538052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).