tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid

C66H62N6O6 — CID 159365989

IUPACtert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1.CCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccccc1
InChIInChI=1S/C35H35N3O3.C31H27N3O3/c1-5-31(26-11-7-6-8-12-26)37-33(39)27-19-20-32-28(21-27)22-36-38(32)23-24-15-17-25(18-16-24)29-13-9-10-14-30(29)34(40)41-35(2,3)4;1-2-28(23-8-4-3-5-9-23)33-30(35)24-16-17-29-25(18-24)19-32-34(29)20-21-12-14-22(15-13-21)26-10-6-7-11-27(26)31(36)37/h6-22,31H,5,23H2,1-4H3,(H,37,39);3-19,28H,2,20H2,1H3,(H,33,35)(H,36,37)
InChIKeyLJDGBZVXKRNLNB-UHFFFAOYSA-N
MW1035.26 g/mol
LogP13.92
Rot. Bonds16

About tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid

tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 159365989) has the molecular formula C66H62N6O6 and a molecular weight of 1035.26 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID159365989
Molecular FormulaC66H62N6O6
Molecular Weight1035.26 g/mol
Exact Mass1034.47
IUPAC Nametert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1.CCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccccc1
InChIInChI=1S/C35H35N3O3.C31H27N3O3/c1-5-31(26-11-7-6-8-12-26)37-33(39)27-19-20-32-28(21-27)22-36-38(32)23-24-15-17-25(18-16-24)29-13-9-10-14-30(29)34(40)41-35(2,3)4;1-2-28(23-8-4-3-5-9-23)33-30(35)24-16-17-29-25(18-24)19-32-34(29)20-21-12-14-22(15-13-21)26-10-6-7-11-27(26)31(36)37/h6-22,31H,5,23H2,1-4H3,(H,37,39);3-19,28H,2,20H2,1H3,(H,33,35)(H,36,37)
InChIKeyLJDGBZVXKRNLNB-UHFFFAOYSA-N
XLogP13.92
TPSA157.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.26
LogP ≤ 513.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid (CID 159365989) is tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1.CCC(NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LJDGBZVXKRNLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3.C31H27N3O3/c1-5-31(26-11-7-6-8-12-26)37-33(39)27-19-20-32-28(21-27)22-36-38(32)23-24-15-17-25(18-16-24)29-13-9-10-14-30(29)34(40)41-35(2,3)4;1-2-28(23-8-4-3-5-9-23)33-30(35)24-16-17-29-25(18-24)19-32-34(29)20-21-12-14-22(15-13-21)26-10-6-7-11-27(26)31(36)37/h6-22,31H,5,23H2,1-4H3,(H,37,39);3-19,28H,2,20H2,1H3,(H,33,35)(H,36,37).
What are the key properties of tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid?
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 1035.26 g/mol, XLogP of 13.92, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoate;2-[4-[[5-(1-phenylpropylcarbamoyl)indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 159365989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).