3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid

C21H25N3O2 — CID 172609003

IUPAC3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2[nH]c(-c3cc(C(C)(C)C)ncn3)cc2c1)C(=O)O
InChIInChI=1S/C21H25N3O2/c1-20(2,3)18-10-16(22-12-23-18)17-9-14-8-13(6-7-15(14)24-17)11-21(4,5)19(25)26/h6-10,12,24H,11H2,1-5H3,(H,25,26)
InChIKeyNWMATZCIKZJNTL-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.58
Rot. Bonds4

About 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid

3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 172609003) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid
PubChem CID172609003
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc2[nH]c(-c3cc(C(C)(C)C)ncn3)cc2c1)C(=O)O
InChIInChI=1S/C21H25N3O2/c1-20(2,3)18-10-16(22-12-23-18)17-9-14-8-13(6-7-15(14)24-17)11-21(4,5)19(25)26/h6-10,12,24H,11H2,1-5H3,(H,25,26)
InChIKeyNWMATZCIKZJNTL-UHFFFAOYSA-N
XLogP4.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-3,3-difluoro-2,2-dimethylpropanoic acid
CID 172609370
2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid
CID 172609123
3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid
CID 117365316
3-(2-amino-4-pyridinyl)-2,2-dimethylpropanoic acid
CID 156541138
3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195358
3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195248
2-methyl-1-(2-methyl-1H-indol-5-yl)propan-2-ol
CID 117204563
2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid
CID 172609454
1-[[2-[4-(trifluoromethyl)-2-pyridinyl]-1H-indol-5-yl]methyl]cyclopropane-1-carboxylic acid
CID 172609091
3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 150624746
2-(5-bromo-1H-indol-2-yl)pyridine-4-carboxylic acid
CID 115113961
(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid (CID 172609003) is 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc2[nH]c(-c3cc(C(C)(C)C)ncn3)cc2c1)C(=O)O.
What is the InChIKey of 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NWMATZCIKZJNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-20(2,3)18-10-16(22-12-23-18)17-9-14-8-13(6-7-15(14)24-17)11-21(4,5)19(25)26/h6-10,12,24H,11H2,1-5H3,(H,25,26).
What are the key properties of 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid?
3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 351.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-tert-butylpyrimidin-4-yl)-1H-indol-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 172609003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).