(E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide

C20H17N3O2 — CID 163687284

IUPAC(E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide
SMILESC#CCOCc1ccccc1NC(=O)/C=C/c1ccc2cn[nH]c2c1
InChIInChI=1S/C20H17N3O2/c1-2-11-25-14-17-5-3-4-6-18(17)22-20(24)10-8-15-7-9-16-13-21-23-19(16)12-15/h1,3-10,12-13H,11,14H2,(H,21,23)(H,22,24)/b10-8+
InChIKeyJPYBYGLFLDKIHP-CSKARUKUSA-N
MW331.38 g/mol
LogP3.36
Rot. Bonds6

About (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide

(E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide (PubChem CID 163687284) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide
PubChem CID163687284
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name(E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide
SMILESC#CCOCc1ccccc1NC(=O)/C=C/c1ccc2cn[nH]c2c1
InChIInChI=1S/C20H17N3O2/c1-2-11-25-14-17-5-3-4-6-18(17)22-20(24)10-8-15-7-9-16-13-21-23-19(16)12-15/h1,3-10,12-13H,11,14H2,(H,21,23)(H,22,24)/b10-8+
InChIKeyJPYBYGLFLDKIHP-CSKARUKUSA-N
XLogP3.36
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide
CID 168865120
N-(3-chlorophenyl)-3-(1H-indazol-6-yl)prop-2-enamide
CID 174050809
(E)-3-(3-aminophenyl)-N-(1H-indazol-6-yl)prop-2-enamide
CID 115343106
(E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
CID 170250374
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
N-(2-methoxyethyl)-2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzamide
CID 135289953
4-(1H-indazol-6-yl)but-3-enenitrile
CID 170799818
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide
CID 146373903
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide
CID 146373898
(E)-3-(4-aminophenyl)-N-(1H-indazol-5-yl)prop-2-enamide
CID 115343051
(E)-3-(4-chlorophenyl)-N-(1H-indazol-5-yl)prop-2-enamide
CID 17164818

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide (CID 163687284) is (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide is C#CCOCc1ccccc1NC(=O)/C=C/c1ccc2cn[nH]c2c1.
What is the InChIKey of (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide?
The InChIKey is JPYBYGLFLDKIHP-CSKARUKUSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-2-11-25-14-17-5-3-4-6-18(17)22-20(24)10-8-15-7-9-16-13-21-23-19(16)12-15/h1,3-10,12-13H,11,14H2,(H,21,23)(H,22,24)/b10-8+.
What are the key properties of (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide?
(E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide has a molecular weight of 331.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 163687284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).