3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid

C18H23NO3 — CID 83947807

IUPAC3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid
SMILESCC(=O)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C18H23NO3/c1-10(2)19-9-14(11(3)20)13-7-12(17(21)22)8-15(16(13)19)18(4,5)6/h7-10H,1-6H3,(H,21,22)
InChIKeyVUIZZNUOOCLACF-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.42
Rot. Bonds3

About 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid

3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid (PubChem CID 83947807) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid
PubChem CID83947807
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid
SMILESCC(=O)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C18H23NO3/c1-10(2)19-9-14(11(3)20)13-7-12(17(21)22)8-15(16(13)19)18(4,5)6/h7-10H,1-6H3,(H,21,22)
InChIKeyVUIZZNUOOCLACF-UHFFFAOYSA-N
XLogP4.42
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
CID 83945610
7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 83945606
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
CID 82552893
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
3-acetyl-1,7-diethylindole-5-carboxylic acid
CID 83947871
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
CID 101190839
CID 101190839
7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
CID 83945594
7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83945974
3-acetyl-7-methyl-1-propylindole-5-carboxylic acid
CID 83947911
1-(2-aminoethyl)-7-tert-butyl-3-ethylindole-5-carboxylic acid
CID 83945644

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid (CID 83947807) is 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid is CC(=O)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12.
What is the InChIKey of 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid?
The InChIKey is VUIZZNUOOCLACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-10(2)19-9-14(11(3)20)13-7-12(17(21)22)8-15(16(13)19)18(4,5)6/h7-10H,1-6H3,(H,21,22).
What are the key properties of 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid?
3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83947807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).