1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole

C30H32ClN7O2 — CID 160794460

IUPAC1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole
SMILESCCn1nc(C(=O)Cl)c2ccccc21.CCn1nc(C(N)=O)c2ccccc21.CCn1nc(C)c2ccccc21
InChIInChI=1S/C10H9ClN2O.C10H11N3O.C10H12N2/c2*1-2-13-8-6-4-3-5-7(8)9(12-13)10(11)14;1-3-12-10-7-5-4-6-9(10)8(2)11-12/h3-6H,2H2,1H3;3-6H,2H2,1H3,(H2,11,14);4-7H,3H2,1-2H3
InChIKeySCGGUEGYPOOUBJ-UHFFFAOYSA-N
MW558.09 g/mol
LogP5.95
Rot. Bonds5

About 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole

1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole (PubChem CID 160794460) has the molecular formula C30H32ClN7O2 and a molecular weight of 558.09 g/mol. Its IUPAC name is 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole.

Molecular Properties

Compound Name1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole
PubChem CID160794460
Molecular FormulaC30H32ClN7O2
Molecular Weight558.09 g/mol
Exact Mass557.23
IUPAC Name1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole
SMILESCCn1nc(C(=O)Cl)c2ccccc21.CCn1nc(C(N)=O)c2ccccc21.CCn1nc(C)c2ccccc21
InChIInChI=1S/C10H9ClN2O.C10H11N3O.C10H12N2/c2*1-2-13-8-6-4-3-5-7(8)9(12-13)10(11)14;1-3-12-10-7-5-4-6-9(10)8(2)11-12/h3-6H,2H2,1H3;3-6H,2H2,1H3,(H2,11,14);4-7H,3H2,1-2H3
InChIKeySCGGUEGYPOOUBJ-UHFFFAOYSA-N
XLogP5.95
TPSA113.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.09
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-fluoroindazole-3-carboxamide
CID 68893080
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
ethane;3-methyl-1-propylindazole
CID 144653830
1-(1,3-dimethylpyrazol-4-yl)-2-(1-ethylindazol-3-yl)ethanone
CID 102802810
1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride
CID 166984682
ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate
CID 141412078
1-[2-[cyclopropyl-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299805
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]indazole-3-carboxylic acid
CID 63106292
1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone
CID 20886096
tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate
CID 130300102
ethyl 1-(3-methoxypropyl)indazole-3-carboxylate
CID 90286417
4-amino-1-(1-ethylindazol-3-yl)-4-methylpentan-2-one
CID 116581243

Frequently Asked Questions

What is the IUPAC name of 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole?
The IUPAC name of 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole (CID 160794460) is 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole.
What is the SMILES notation for 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole?
The canonical SMILES for 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole is CCn1nc(C(=O)Cl)c2ccccc21.CCn1nc(C(N)=O)c2ccccc21.CCn1nc(C)c2ccccc21.
What is the InChIKey of 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole?
The InChIKey is SCGGUEGYPOOUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O.C10H11N3O.C10H12N2/c2*1-2-13-8-6-4-3-5-7(8)9(12-13)10(11)14;1-3-12-10-7-5-4-6-9(10)8(2)11-12/h3-6H,2H2,1H3;3-6H,2H2,1H3,(H2,11,14);4-7H,3H2,1-2H3.
What are the key properties of 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole?
1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole has a molecular weight of 558.09 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylindazole-3-carbonyl chloride;1-ethylindazole-3-carboxamide;1-ethyl-3-methylindazole is sourced from PubChem (CID 160794460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).