N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C26H20N4O4 — CID 171981317

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C26H20N4O4/c31-25(18-6-2-1-3-7-18)29-22(12-17-10-11-23-24(13-17)34-16-33-23)26(32)30-28-15-19-14-27-21-9-5-4-8-20(19)21/h1-15,27H,16H2,(H,29,31)(H,30,32)/b22-12+,28-15+
InChIKeyYEWPGMPBCBXFNR-GPCNJOARSA-N
MW452.47 g/mol
LogP3.82
Rot. Bonds6

About N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 171981317) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID171981317
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C26H20N4O4/c31-25(18-6-2-1-3-7-18)29-22(12-17-10-11-23-24(13-17)34-16-33-23)26(32)30-28-15-19-14-27-21-9-5-4-8-20(19)21/h1-15,27H,16H2,(H,29,31)(H,30,32)/b22-12+,28-15+
InChIKeyYEWPGMPBCBXFNR-GPCNJOARSA-N
XLogP3.82
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135900978
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3886737
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 43926686
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(2-bromo-5-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 26953187
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648579
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2867392
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437597
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5337499
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437596
N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135601224

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 171981317) is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is O=C(N/N=C/c1c[nH]c2ccccc12)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YEWPGMPBCBXFNR-GPCNJOARSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-25(18-6-2-1-3-7-18)29-22(12-17-10-11-23-24(13-17)34-16-33-23)26(32)30-28-15-19-14-27-21-9-5-4-8-20(19)21/h1-15,27H,16H2,(H,29,31)(H,30,32)/b22-12+,28-15+.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 452.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 171981317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).