N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide

C29H25N5O — CID 134137452

IUPACN-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
SMILESCc1ccccc1CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C29H25N5O/c1-20-8-2-3-9-21(20)19-31-29(35)25-11-4-5-12-26(25)32-23-13-15-24-27(33-34-28(24)18-23)16-14-22-10-6-7-17-30-22/h2-18,32H,19H2,1H3,(H,31,35)(H,33,34)/b16-14+
InChIKeyCXACOHHOLVAAPK-JQIJEIRASA-N
MW459.55 g/mol
LogP6.11
Rot. Bonds7

About N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide

N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide (PubChem CID 134137452) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
PubChem CID134137452
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC NameN-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
SMILESCc1ccccc1CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C29H25N5O/c1-20-8-2-3-9-21(20)19-31-29(35)25-11-4-5-12-26(25)32-23-13-15-24-27(33-34-28(24)18-23)16-14-22-10-6-7-17-30-22/h2-18,32H,19H2,1H3,(H,31,35)(H,33,34)/b16-14+
InChIKeyCXACOHHOLVAAPK-JQIJEIRASA-N
XLogP6.11
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide (CID 134137452) is N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide is Cc1ccccc1CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?
The InChIKey is CXACOHHOLVAAPK-JQIJEIRASA-N. The full InChI is InChI=1S/C29H25N5O/c1-20-8-2-3-9-21(20)19-31-29(35)25-11-4-5-12-26(25)32-23-13-15-24-27(33-34-28(24)18-23)16-14-22-10-6-7-17-30-22/h2-18,32H,19H2,1H3,(H,31,35)(H,33,34)/b16-14+.
What are the key properties of N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?
N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide has a molecular weight of 459.55 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide is sourced from PubChem (CID 134137452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).