2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid

C16H21NO2 — CID 83945073

IUPAC2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid
SMILESCCc1cn(CC(=O)O)c2ccc(C(C)(C)C)cc12
InChIInChI=1S/C16H21NO2/c1-5-11-9-17(10-15(18)19)14-7-6-12(8-13(11)14)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19)
InChIKeyMJPASVRYRDVDOX-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.59
Rot. Bonds3

About 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid

2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid (PubChem CID 83945073) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid
PubChem CID83945073
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid
SMILESCCc1cn(CC(=O)O)c2ccc(C(C)(C)C)cc12
InChIInChI=1S/C16H21NO2/c1-5-11-9-17(10-15(18)19)14-7-6-12(8-13(11)14)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19)
InChIKeyMJPASVRYRDVDOX-UHFFFAOYSA-N
XLogP3.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947640
2-(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indol-6-yl)acetic acid
CID 83944642
2-[3-(2-aminoethyl)-5-propan-2-ylindol-1-yl]acetic acid
CID 83945028
2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
CID 125264524
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetic acid
CID 83946733
2-[3-(1,1-diphenylethyl)indol-1-yl]acetic acid
CID 58731253
1-[1-ethyl-5-(trifluoromethyl)indol-3-yl]-2-methylpropan-2-ol
CID 117120932
2-(3-benzyl-6-methyl-4-oxoquinolin-1-yl)acetic acid
CID 141141284
5-tert-butyl-1-methylindole-3-carboxylic acid
CID 82278768
2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]ethanol
CID 112719775
2-(5,6-diethoxy-3-propylindol-1-yl)acetic acid
CID 83944711

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid?
The IUPAC name of 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid (CID 83945073) is 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid?
The canonical SMILES for 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid is CCc1cn(CC(=O)O)c2ccc(C(C)(C)C)cc12.
What is the InChIKey of 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid?
The InChIKey is MJPASVRYRDVDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-11-9-17(10-15(18)19)14-7-6-12(8-13(11)14)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19).
What are the key properties of 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid?
2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid has a molecular weight of 259.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid is sourced from PubChem (CID 83945073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).