(E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide

C18H17N3O — CID 168865120

IUPAC(E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C=C/c1ccc2cn[nH]c2c1
InChIInChI=1S/C18H17N3O/c1-12-4-3-5-13(2)18(12)20-17(22)9-7-14-6-8-15-11-19-21-16(15)10-14/h3-11H,1-2H3,(H,19,21)(H,20,22)/b9-7+
InChIKeyRTQULIXDOMDDOP-VQHVLOKHSA-N
MW291.35 g/mol
LogP3.83
Rot. Bonds3

About (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide

(E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide (PubChem CID 168865120) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide
PubChem CID168865120
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C=C/c1ccc2cn[nH]c2c1
InChIInChI=1S/C18H17N3O/c1-12-4-3-5-13(2)18(12)20-17(22)9-7-14-6-8-15-11-19-21-16(15)10-14/h3-11H,1-2H3,(H,19,21)(H,20,22)/b9-7+
InChIKeyRTQULIXDOMDDOP-VQHVLOKHSA-N
XLogP3.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(3-methylphenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691304
(E)-3-(1H-indazol-6-yl)-N-[2-(prop-2-ynoxymethyl)phenyl]prop-2-enamide
CID 163687284
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
(E)-N-(2,6-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26894403
(E)-3-(1H-indazol-6-yl)-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
CID 170250374
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 8502468
3-(3,4-dichlorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 3605032
(Z)-N-(2,6-dimethylphenyl)-3-hydroxybut-2-enamide
CID 139239578
(E)-N-(2,6-dimethylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 51191800
(E)-3-(4-aminophenyl)-N-(1H-indazol-5-yl)prop-2-enamide
CID 115343051

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide (CID 168865120) is (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide is Cc1cccc(C)c1NC(=O)/C=C/c1ccc2cn[nH]c2c1.
What is the InChIKey of (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide?
The InChIKey is RTQULIXDOMDDOP-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12-4-3-5-13(2)18(12)20-17(22)9-7-14-6-8-15-11-19-21-16(15)10-14/h3-11H,1-2H3,(H,19,21)(H,20,22)/b9-7+.
What are the key properties of (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide?
(E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide has a molecular weight of 291.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,6-dimethylphenyl)-3-(1H-indazol-6-yl)prop-2-enamide is sourced from PubChem (CID 168865120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).