tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate

C21H25N3O2 — CID 174492970

IUPACtert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(CN)c1ccc(-c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C21H25N3O2/c1-20(2,3)26-19(25)21(4,13-22)17-8-5-14(6-9-17)15-7-10-18-16(11-15)12-23-24-18/h5-12H,13,22H2,1-4H3,(H,23,24)
InChIKeyBXIKWJAEBFUHQO-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate

tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate (PubChem CID 174492970) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate
PubChem CID174492970
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nametert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(CN)c1ccc(-c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C21H25N3O2/c1-20(2,3)26-19(25)21(4,13-22)17-8-5-14(6-9-17)15-7-10-18-16(11-15)12-23-24-18/h5-12H,13,22H2,1-4H3,(H,23,24)
InChIKeyBXIKWJAEBFUHQO-UHFFFAOYSA-N
XLogP3.79
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indazol-5-yl)acetic acid
CID 39103838
2-[4-[7-(trifluoromethyl)-1H-indazol-5-yl]phenyl]acetic acid
CID 177379490
ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate
CID 20789087
methyl 2-(1H-indazol-6-yl)propanoate
CID 70809324
2-(1H-Indazol-5-yl)acetic acid ethyl ester
CID 117654515
1,1-Dimethylethyl 3-fluoro-5-(1H-indazol-6-yl)-4-methylbenzoate
CID 57550785
methyl 1-(3-fluoro-2-methylphenyl)-3-(1H-indazol-6-yl)cyclopent-2-ene-1-carboxylate
CID 117603454
(S)-methyl 1-(3-fluoro-2-methylphenyl)-3-(1H-indazol-6-yl)cyclopent-2-enecarboxylate
CID 117603455
1-(3-fluoro-2-methylphenyl)-3-(1H-indazol-6-yl)cyclopent-2-ene-1-carboxylic acid
CID 117603678
methyl (1S)-3-(7-fluoro-1H-indazol-6-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate
CID 117618902
cis-methyl (1S,3R)-3-(7-fluoro-1H-indazol-6-yl)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopentane-1-carboxylate
CID 117618917
ethyl 2,2-difluoro-2-(6-fluoro-1H-indazol-5-yl)acetate
CID 118274594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate (CID 174492970) is tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(CN)c1ccc(-c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate?
The InChIKey is BXIKWJAEBFUHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-20(2,3)26-19(25)21(4,13-22)17-8-5-14(6-9-17)15-7-10-18-16(11-15)12-23-24-18/h5-12H,13,22H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate?
tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate has a molecular weight of 351.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-[4-(1H-indazol-5-yl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 174492970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).