3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C22H24N4O5 — CID 171980592

IUPAC3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)N/N=C/c2cn(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H24N4O5/c1-26-13-15(16-7-5-6-8-17(16)26)11-24-25-20(27)12-23-22(28)14-9-18(29-2)21(31-4)19(10-14)30-3/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,27)/b24-11+
InChIKeyJJFVGMMDCCKASV-BHGWPJFGSA-N
MW424.46 g/mol
LogP2.08
Rot. Bonds8

About 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 171980592) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID171980592
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(C(=O)NCC(=O)N/N=C/c2cn(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H24N4O5/c1-26-13-15(16-7-5-6-8-17(16)26)11-24-25-20(27)12-23-22(28)14-9-18(29-2)21(31-4)19(10-14)30-3/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,27)/b24-11+
InChIKeyJJFVGMMDCCKASV-BHGWPJFGSA-N
XLogP2.08
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3916491
N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 135648147
N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 4023781
3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3636637
3,4,5-trimethoxy-N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3274051
3,4,5-trimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135648148
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 5446389
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6083724
N-[2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3986823
N-[2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 136909100

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 171980592) is 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is COc1cc(C(=O)NCC(=O)N/N=C/c2cn(C)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is JJFVGMMDCCKASV-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-26-13-15(16-7-5-6-8-17(16)26)11-24-25-20(27)12-23-22(28)14-9-18(29-2)21(31-4)19(10-14)30-3/h5-11,13H,12H2,1-4H3,(H,23,28)(H,25,27)/b24-11+.
What are the key properties of 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 424.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 171980592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).