methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate

C15H18BrN3O3 — CID 165362085

IUPACmethyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1n[nH]c2ccc(Br)cc12)C(C)(C)C
InChIInChI=1S/C15H18BrN3O3/c1-15(2,3)12(14(21)22-4)17-13(20)11-9-7-8(16)5-6-10(9)18-19-11/h5-7,12H,1-4H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyQGEVEXPJOKFMAN-GFCCVEGCSA-N
MW368.23 g/mol
LogP2.64
Rot. Bonds3

About methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate

methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate (PubChem CID 165362085) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate
PubChem CID165362085
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Namemethyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1n[nH]c2ccc(Br)cc12)C(C)(C)C
InChIInChI=1S/C15H18BrN3O3/c1-15(2,3)12(14(21)22-4)17-13(20)11-9-7-8(16)5-6-10(9)18-19-11/h5-7,12H,1-4H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyQGEVEXPJOKFMAN-GFCCVEGCSA-N
XLogP2.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-5-bromo-1H-indazole-3-carboxamide
CID 120504693
5-bromo-N-[2-(methylamino)propyl]-1H-indazole-3-carboxamide
CID 120831007
5-bromo-1H-indazole-3-carboxylate
CID 7157357
5-bromo-N-(2-methylpiperidin-4-yl)-1H-indazole-3-carboxamide;hydrochloride
CID 120597988
6-bromo-1H-indazole-3-carbohydrazide
CID 130118976
5-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1H-indazole-3-carboxamide
CID 166150369
5-amino-N-(4-hydroxybutan-2-yl)-1H-indazole-3-carboxamide
CID 83176979
methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate
CID 110191726
5-bromo-N-(1H-indazol-6-yl)-1H-indazole-3-carboxamide
CID 117073881
N-(1-hydroxypropan-2-yl)-5-methyl-1H-indazole-3-carboxamide
CID 110888660
5-amino-N-[(2S)-1-hydroxybutan-2-yl]-1H-indazole-3-carboxamide
CID 94177019
5-bromo-N-piperidin-3-yl-1H-indazole-3-carboxamide
CID 119427244

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate (CID 165362085) is methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)c1n[nH]c2ccc(Br)cc12)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate?
The InChIKey is QGEVEXPJOKFMAN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-15(2,3)12(14(21)22-4)17-13(20)11-9-7-8(16)5-6-10(9)18-19-11/h5-7,12H,1-4H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate has a molecular weight of 368.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-bromo-1H-indazole-3-carbonyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 165362085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).