3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid

C17H23NO2 — CID 83946399

IUPAC3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid
SMILESCCCCc1c[nH]c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C17H23NO2/c1-5-6-7-11-10-18-15-13(11)8-12(17(2,3)4)9-14(15)16(19)20/h8-10,18H,5-7H2,1-4H3,(H,19,20)
InChIKeyQXEFUOYANOFTFU-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.51
Rot. Bonds4

About 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid

3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid (PubChem CID 83946399) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid
PubChem CID83946399
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid
SMILESCCCCc1c[nH]c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C17H23NO2/c1-5-6-7-11-10-18-15-13(11)8-12(17(2,3)4)9-14(15)16(19)20/h8-10,18H,5-7H2,1-4H3,(H,19,20)
InChIKeyQXEFUOYANOFTFU-UHFFFAOYSA-N
XLogP4.51
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-ethyl-3-propyl-1H-indole-7-carboxylic acid
CID 83946544
3-(2-aminoethyl)-5-ethyl-1H-indole-7-carboxylic acid
CID 83946549
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
4,5-dibutylphthalic acid
CID 57316661
3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 165464603
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
3,5-ditert-butyl-2-hexadecylbenzoic acid
CID 151121985
lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701
1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid
CID 83945550
5-tert-butyl-2-dimethylsilyloxybenzene-1,3-dicarboxylic acid
CID 173284211

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid?
The IUPAC name of 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid (CID 83946399) is 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid is CCCCc1c[nH]c2c(C(=O)O)cc(C(C)(C)C)cc12.
What is the InChIKey of 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid?
The InChIKey is QXEFUOYANOFTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-6-7-11-10-18-15-13(11)8-12(17(2,3)4)9-14(15)16(19)20/h8-10,18H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid?
3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-tert-butyl-1H-indole-7-carboxylic acid is sourced from PubChem (CID 83946399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).