1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C21H22ClN5O3 — CID 130299678

IUPAC1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)C(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O3/c1-12(2)18(21(30)24-14-7-5-6-13(22)10-14)25-17(28)11-27-16-9-4-3-8-15(16)19(26-27)20(23)29/h3-10,12,18H,11H2,1-2H3,(H2,23,29)(H,24,30)(H,25,28)
InChIKeyZSIVACVMTPKCOH-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.57
Rot. Bonds7

About 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299678) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299678
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)C(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O3/c1-12(2)18(21(30)24-14-7-5-6-13(22)10-14)25-17(28)11-27-16-9-4-3-8-15(16)19(26-27)20(23)29/h3-10,12,18H,11H2,1-2H3,(H2,23,29)(H,24,30)(H,25,28)
InChIKeyZSIVACVMTPKCOH-UHFFFAOYSA-N
XLogP2.57
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Related Compounds

1-[2-[[(2R)-1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299896
tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate
CID 130300102
(2S)-N-(3-chlorophenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9042312
N-(3-chlorophenyl)-2-[3-(morpholine-4-carbonyl)indazol-1-yl]acetamide
CID 46378667
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299670
1-[2-[[5-(3-chloro-2-fluorophenyl)-2-ethyl-4-oxopentyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 139507757
N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51194882
1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299550
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
5-chloro-N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-hydroxybenzamide
CID 46180343
1-[2-[[2-[(3-chloro-2-methylphenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 134192296
N-[(2S)-1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634786

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299678) is 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is CC(C)C(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ZSIVACVMTPKCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-12(2)18(21(30)24-14-7-5-6-13(22)10-14)25-17(28)11-27-16-9-4-3-8-15(16)19(26-27)20(23)29/h3-10,12,18H,11H2,1-2H3,(H2,23,29)(H,24,30)(H,25,28).
What are the key properties of 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).