(E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide

C22H22N4O3 — CID 136911340

IUPAC(E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N/N=C\c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H22N4O3/c1-15-18(17-8-4-5-9-19(17)25-15)13-24-26-22(28)14-23-21(27)12-11-16-7-3-6-10-20(16)29-2/h3-13,25H,14H2,1-2H3,(H,23,27)(H,26,28)/b12-11+,24-13-
InChIKeyOXODQTLINVYBOZ-JPWPGHPXSA-N
MW390.44 g/mol
LogP2.76
Rot. Bonds7

About (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide (PubChem CID 136911340) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
PubChem CID136911340
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N/N=C\c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H22N4O3/c1-15-18(17-8-4-5-9-19(17)25-15)13-24-26-22(28)14-23-21(27)12-11-16-7-3-6-10-20(16)29-2/h3-13,25H,14H2,1-2H3,(H,23,27)(H,26,28)/b12-11+,24-13-
InChIKeyOXODQTLINVYBOZ-JPWPGHPXSA-N
XLogP2.76
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(2-benzylidenehydrazinyl)-2-oxoethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3977459
3,4,5-trimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135648148
3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135650440
2-(4-methoxyanilino)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 136899315
4-[(Z)-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]hydrazinylidene]methyl]benzoate
CID 6029436
2-(2-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 968085
(E)-3-(2-methoxyphenyl)-N-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
CID 46496007
2-(2,3-dimethylphenoxy)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135922503
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
3-iodo-4-methoxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135931425
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-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide (CID 136911340) is (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C\c1c(C)[nH]c2ccccc12.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide?
The InChIKey is OXODQTLINVYBOZ-JPWPGHPXSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-18(17-8-4-5-9-19(17)25-15)13-24-26-22(28)14-23-21(27)12-11-16-7-3-6-10-20(16)29-2/h3-13,25H,14H2,1-2H3,(H,23,27)(H,26,28)/b12-11+,24-13-.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide has a molecular weight of 390.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[2-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 136911340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).