3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid

C16H21NO3 — CID 117196091

IUPAC3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)n1c(CC(C)(C)C(=O)O)cc2ccc(O)cc21
InChIInChI=1S/C16H21NO3/c1-10(2)17-12(9-16(3,4)15(19)20)7-11-5-6-13(18)8-14(11)17/h5-8,10,18H,9H2,1-4H3,(H,19,20)
InChIKeyCHLOJSFLIKWTEF-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.58
Rot. Bonds4

About 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid

3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117196091) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117196091
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)n1c(CC(C)(C)C(=O)O)cc2ccc(O)cc21
InChIInChI=1S/C16H21NO3/c1-10(2)17-12(9-16(3,4)15(19)20)7-11-5-6-13(18)8-14(11)17/h5-8,10,18H,9H2,1-4H3,(H,19,20)
InChIKeyCHLOJSFLIKWTEF-UHFFFAOYSA-N
XLogP3.58
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-hydroxy-1-propan-2-ylindol-2-yl)propan-2-one
CID 117196062
6-hydroxy-1-propan-2-ylindole-2-carboxylic acid
CID 83917476
3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117194534
2-[(4-hydroxyphenoxy)methyl]-1-propan-2-ylindol-6-ol
CID 117180764
2-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylindol-6-ol
CID 117180622
2-[(cyclopropylamino)methyl]-1-propan-2-ylindol-6-ol
CID 117180534
2-[(2-fluorophenoxy)methyl]-1-propan-2-ylindol-6-ol
CID 117180675
1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117180923
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117180896
1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
CID 117180925
3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
CID 117196003
3-[(6-methyl-1-propan-2-ylindol-2-yl)methoxy]phenol
CID 117186036

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid (CID 117196091) is 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid is CC(C)n1c(CC(C)(C)C(=O)O)cc2ccc(O)cc21.
What is the InChIKey of 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is CHLOJSFLIKWTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)17-12(9-16(3,4)15(19)20)7-11-5-6-13(18)8-14(11)17/h5-8,10,18H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid?
3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117196091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).