N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide

C30H24N4O3 — CID 69370278

IUPACN-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
SMILESCN(c1cccc(NC(=O)c2ccccc2)c1)c1ccc2c(C=Cc3ccc4c(c3)OCO4)n[nH]c2c1
InChIInChI=1S/C30H24N4O3/c1-34(23-9-5-8-22(17-23)31-30(35)21-6-3-2-4-7-21)24-12-13-25-26(32-33-27(25)18-24)14-10-20-11-15-28-29(16-20)37-19-36-28/h2-18H,19H2,1H3,(H,31,35)(H,32,33)
InChIKeyCJYZSQLNTJBLME-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.48
Rot. Bonds6

About N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide

N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide (PubChem CID 69370278) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
PubChem CID69370278
Molecular FormulaC30H24N4O3
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC NameN-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
SMILESCN(c1cccc(NC(=O)c2ccccc2)c1)c1ccc2c(C=Cc3ccc4c(c3)OCO4)n[nH]c2c1
InChIInChI=1S/C30H24N4O3/c1-34(23-9-5-8-22(17-23)31-30(35)21-6-3-2-4-7-21)24-12-13-25-26(32-33-27(25)18-24)14-10-20-11-15-28-29(16-20)37-19-36-28/h2-18H,19H2,1H3,(H,31,35)(H,32,33)
InChIKeyCJYZSQLNTJBLME-UHFFFAOYSA-N
XLogP6.48
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine
CID 22978134
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine
CID 91282547
N-[3-[[3-[2-(furan-2-yl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]benzamide
CID 69373493
N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,2-oxazole-4-carboxamide
CID 69370068
[3-(methylamino)phenyl]-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanone
CID 142037641
(E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide
CID 134151491
4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide
CID 134145225
N-[3-[[3-[(E)-2-(1H-indazol-4-yl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]benzamide
CID 67552693
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
2-methyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]propanamide
CID 134148392
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide?
The IUPAC name of N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide (CID 69370278) is N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide?
The canonical SMILES for N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide is CN(c1cccc(NC(=O)c2ccccc2)c1)c1ccc2c(C=Cc3ccc4c(c3)OCO4)n[nH]c2c1.
What is the InChIKey of N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide?
The InChIKey is CJYZSQLNTJBLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c1-34(23-9-5-8-22(17-23)31-30(35)21-6-3-2-4-7-21)24-12-13-25-26(32-33-27(25)18-24)14-10-20-11-15-28-29(16-20)37-19-36-28/h2-18H,19H2,1H3,(H,31,35)(H,32,33).
What are the key properties of N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide?
N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide has a molecular weight of 488.55 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide is sourced from PubChem (CID 69370278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).