N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide

C34H32N4O4 — CID 134133688

IUPACN-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide
SMILESCN(c1cccc(NC(=O)c2ccc(C(C)(C)C)c(O)c2)c1)c1ccc2c(/C=C/c3ccc4c(c3)OCO4)n[nH]c2c1
InChIInChI=1S/C34H32N4O4/c1-34(2,3)27-13-10-22(17-30(27)39)33(40)35-23-6-5-7-24(18-23)38(4)25-11-12-26-28(36-37-29(26)19-25)14-8-21-9-15-31-32(16-21)42-20-41-31/h5-19,39H,20H2,1-4H3,(H,35,40)(H,36,37)/b14-8+
InChIKeyICBVHSLBXKKAGZ-RIYZIHGNSA-N
MW560.65 g/mol
LogP7.49
Rot. Bonds6

About N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide

N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide (PubChem CID 134133688) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide
PubChem CID134133688
Molecular FormulaC34H32N4O4
Molecular Weight560.65 g/mol
Exact Mass560.24
IUPAC NameN-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide
SMILESCN(c1cccc(NC(=O)c2ccc(C(C)(C)C)c(O)c2)c1)c1ccc2c(/C=C/c3ccc4c(c3)OCO4)n[nH]c2c1
InChIInChI=1S/C34H32N4O4/c1-34(2,3)27-13-10-22(17-30(27)39)33(40)35-23-6-5-7-24(18-23)38(4)25-11-12-26-28(36-37-29(26)19-25)14-8-21-9-15-31-32(16-21)42-20-41-31/h5-19,39H,20H2,1-4H3,(H,35,40)(H,36,37)/b14-8+
InChIKeyICBVHSLBXKKAGZ-RIYZIHGNSA-N
XLogP7.49
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide?
The IUPAC name of N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide (CID 134133688) is N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide.
What is the SMILES notation for N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide?
The canonical SMILES for N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide is CN(c1cccc(NC(=O)c2ccc(C(C)(C)C)c(O)c2)c1)c1ccc2c(/C=C/c3ccc4c(c3)OCO4)n[nH]c2c1.
What is the InChIKey of N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide?
The InChIKey is ICBVHSLBXKKAGZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-34(2,3)27-13-10-22(17-30(27)39)33(40)35-23-6-5-7-24(18-23)38(4)25-11-12-26-28(36-37-29(26)19-25)14-8-21-9-15-31-32(16-21)42-20-41-31/h5-19,39H,20H2,1-4H3,(H,35,40)(H,36,37)/b14-8+.
What are the key properties of N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide?
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide has a molecular weight of 560.65 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-4-tert-butyl-3-hydroxybenzamide is sourced from PubChem (CID 134133688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).