7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid

C16H21NO2 — CID 83945566

IUPAC7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
SMILESCCn1cc(C)c2cc(C(=O)O)cc(C(C)(C)C)c21
InChIInChI=1S/C16H21NO2/c1-6-17-9-10(2)12-7-11(15(18)19)8-13(14(12)17)16(3,4)5/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyDVIABXBFKNXNKP-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.97
Rot. Bonds2

About 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid

7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid (PubChem CID 83945566) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
PubChem CID83945566
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
SMILESCCn1cc(C)c2cc(C(=O)O)cc(C(C)(C)C)c21
InChIInChI=1S/C16H21NO2/c1-6-17-9-10(2)12-7-11(15(18)19)8-13(14(12)17)16(3,4)5/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyDVIABXBFKNXNKP-UHFFFAOYSA-N
XLogP3.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-aminoethyl)-7-tert-butyl-1-ethylindole-5-carboxylic acid
CID 83945572
7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
CID 83945594
1-(2-aminoethyl)-7-tert-butyl-3-ethylindole-5-carboxylic acid
CID 83945644
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621
7-tert-butyl-1-ethyl-2-methylindole-5-carboxylic acid
CID 83963777
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
CID 83945610
1-ethyl-3,6-dimethylindole-7-carboxylic acid
CID 83946322
1-(2-aminoethyl)-7-tert-butylindole-5-carboxylic acid
CID 83945646
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid
CID 83963865

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid?
The IUPAC name of 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid (CID 83945566) is 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid?
The canonical SMILES for 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid is CCn1cc(C)c2cc(C(=O)O)cc(C(C)(C)C)c21.
What is the InChIKey of 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid?
The InChIKey is DVIABXBFKNXNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-6-17-9-10(2)12-7-11(15(18)19)8-13(14(12)17)16(3,4)5/h7-9H,6H2,1-5H3,(H,18,19).
What are the key properties of 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid?
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid is sourced from PubChem (CID 83945566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).