2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate

C21H22N4O3 — CID 25253091

IUPAC2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCN(C(=O)/C=C/c1n[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-2-22-21(27)28-15-14-25(16-8-4-3-5-9-16)20(26)13-12-19-17-10-6-7-11-18(17)23-24-19/h3-13H,2,14-15H2,1H3,(H,22,27)(H,23,24)/b13-12+
InChIKeyCJSBCKMMYPEEPA-OUKQBFOZSA-N
MW378.43 g/mol
LogP3.36
Rot. Bonds7

About 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate

2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate (PubChem CID 25253091) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate.

Molecular Properties

Compound Name2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate
PubChem CID25253091
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCN(C(=O)/C=C/c1n[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-2-22-21(27)28-15-14-25(16-8-4-3-5-9-16)20(26)13-12-19-17-10-6-7-11-18(17)23-24-19/h3-13H,2,14-15H2,1H3,(H,22,27)(H,23,24)/b13-12+
InChIKeyCJSBCKMMYPEEPA-OUKQBFOZSA-N
XLogP3.36
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-aminoethyl)-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide
CID 143782020
N-(2-acetamidoethyl)-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide
CID 74435227
(E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide
CID 25254330
(E)-N-(2-hydroxypropyl)-3-(1H-indazol-3-yl)-N-[3-(methylamino)phenyl]prop-2-enamide
CID 25253089
2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate
CID 25253393
3-(1H-indazol-3-yl)-N-[3-methoxy-4-[2-[methyl(propyl)amino]ethoxy]phenyl]prop-2-enamide
CID 68954689
4-[(E)-2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)benzamide
CID 67090200
N-[3-(N-ethylanilino)propyl]-1H-indazole-3-carboxamide
CID 41277786
3-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]-1H-indazole
CID 143268068
1-ethyl-3-(1H-indazol-3-yl)urea
CID 62687117
(E)-3-(1-ethylindazol-3-yl)-N-phenyl-N-[2-[(2-phenylacetyl)amino]ethyl]prop-2-enamide
CID 25254635
4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoic acid
CID 11437002

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate?
The IUPAC name of 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate (CID 25253091) is 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate.
What is the SMILES notation for 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate?
The canonical SMILES for 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate is CCNC(=O)OCCN(C(=O)/C=C/c1n[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate?
The InChIKey is CJSBCKMMYPEEPA-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-22-21(27)28-15-14-25(16-8-4-3-5-9-16)20(26)13-12-19-17-10-6-7-11-18(17)23-24-19/h3-13H,2,14-15H2,1H3,(H,22,27)(H,23,24)/b13-12+.
What are the key properties of 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate?
2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate has a molecular weight of 378.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(E)-3-(1H-indazol-3-yl)prop-2-enoyl]anilino)ethyl N-ethylcarbamate is sourced from PubChem (CID 25253091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).