N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide

C29H23N5O3 — CID 134138571

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C29H23N5O3/c35-29(31-17-19-8-13-27-28(15-19)37-18-36-27)23-6-1-2-7-24(23)32-21-9-11-22-25(33-34-26(22)16-21)12-10-20-5-3-4-14-30-20/h1-16,32H,17-18H2,(H,31,35)(H,33,34)/b12-10+
InChIKeyYDLOQLAJPOEEBQ-ZRDIBKRKSA-N
MW489.54 g/mol
LogP5.53
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide (PubChem CID 134138571) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
PubChem CID134138571
Molecular FormulaC29H23N5O3
Molecular Weight489.54 g/mol
Exact Mass489.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C29H23N5O3/c35-29(31-17-19-8-13-27-28(15-19)37-18-36-27)23-6-1-2-7-24(23)32-21-9-11-22-25(33-34-26(22)16-21)12-10-20-5-3-4-14-30-20/h1-16,32H,17-18H2,(H,31,35)(H,33,34)/b12-10+
InChIKeyYDLOQLAJPOEEBQ-ZRDIBKRKSA-N
XLogP5.53
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 52935715
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide
CID 6866216
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 3259700
N-[(3-methoxyphenyl)methyl]-1-phenyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 52934146
N-[(3-methoxyphenyl)methyl]-N-methyl-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 57392519
N-[(4-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 57394244
N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 57394245
4-(1,3-Benzodioxol-5-ylmethylamino)quinoline-8-carboxamide
CID 66763204
N-[3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]oxy]phenyl]benzamide
CID 9910658
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 21877566
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-3-methylbenzamide
CID 21877611

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide (CID 134138571) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?
The InChIKey is YDLOQLAJPOEEBQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H23N5O3/c35-29(31-17-19-8-13-27-28(15-19)37-18-36-27)23-6-1-2-7-24(23)32-21-9-11-22-25(33-34-26(22)16-21)12-10-20-5-3-4-14-30-20/h1-16,32H,17-18H2,(H,31,35)(H,33,34)/b12-10+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide has a molecular weight of 489.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide is sourced from PubChem (CID 134138571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).