3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C21H22N4O4 — CID 135650440

IUPAC3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C21H22N4O4/c1-13-16(15-6-4-5-7-17(15)24-13)11-23-25-20(26)12-22-21(27)14-8-9-18(28-2)19(10-14)29-3/h4-11,24H,12H2,1-3H3,(H,22,27)(H,25,26)/b23-11+
InChIKeyUYNVDHORFSUMMC-FOKLQQMPSA-N
MW394.43 g/mol
LogP2.37
Rot. Bonds7

About 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 135650440) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID135650440
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C21H22N4O4/c1-13-16(15-6-4-5-7-17(15)24-13)11-23-25-20(26)12-22-21(27)14-8-9-18(28-2)19(10-14)29-3/h4-11,24H,12H2,1-3H3,(H,22,27)(H,25,26)/b23-11+
InChIKeyUYNVDHORFSUMMC-FOKLQQMPSA-N
XLogP2.37
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3,4,5-trimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135648148
N-[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6321510
N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135614917
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135733837
N-[2-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6881851
3-iodo-4-methoxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135931425
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
(E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
CID 136911340
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
2-(4-methoxyanilino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 136899315
N-[2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3986823

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 135650440) is 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is COc1ccc(C(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is UYNVDHORFSUMMC-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-16(15-6-4-5-7-17(15)24-13)11-23-25-20(26)12-22-21(27)14-8-9-18(28-2)19(10-14)29-3/h4-11,24H,12H2,1-3H3,(H,22,27)(H,25,26)/b23-11+.
What are the key properties of 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 135650440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).