3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide

C29H22N4O3 — CID 22978165

IUPAC3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)c1
InChIInChI=1S/C29H22N4O3/c1-36-24-10-5-7-21(17-24)29(35)31-23-9-4-6-19(16-23)28(34)20-11-13-25-26(32-33-27(25)18-20)14-12-22-8-2-3-15-30-22/h2-18H,1H3,(H,31,35)(H,32,33)/b14-12+
InChIKeyVMJJERJLIKJPNQ-WYMLVPIESA-N
MW474.52 g/mol
LogP5.62
Rot. Bonds7

About 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide

3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide (PubChem CID 22978165) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide
PubChem CID22978165
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Name3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)c1
InChIInChI=1S/C29H22N4O3/c1-36-24-10-5-7-21(17-24)29(35)31-23-9-4-6-19(16-23)28(34)20-11-13-25-26(32-33-27(25)18-20)14-12-22-8-2-3-15-30-22/h2-18H,1H3,(H,31,35)(H,32,33)/b14-12+
InChIKeyVMJJERJLIKJPNQ-WYMLVPIESA-N
XLogP5.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 139030520
CID 139030520
8-Methoxy-2-phenyl-2,5-dihydro-pyrazolo-(4,3-c)quinolin-3-one
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N-[(3-methoxyphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
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N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 52935715
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N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
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1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 57400298
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 57401230
N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide (CID 22978165) is 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide is COc1cccc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)c1.
What is the InChIKey of 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide?
The InChIKey is VMJJERJLIKJPNQ-WYMLVPIESA-N. The full InChI is InChI=1S/C29H22N4O3/c1-36-24-10-5-7-21(17-24)29(35)31-23-9-4-6-19(16-23)28(34)20-11-13-25-26(32-33-27(25)18-20)14-12-22-8-2-3-15-30-22/h2-18H,1H3,(H,31,35)(H,32,33)/b14-12+.
What are the key properties of 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide?
3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide has a molecular weight of 474.52 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide is sourced from PubChem (CID 22978165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).