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

C19H27NO2 — CID 83963734

IUPAC5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
SMILESCCc1c(C)n(C(C)C)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C19H27NO2/c1-8-14-12(4)20(11(2)3)17-15(14)9-13(19(5,6)7)10-16(17)18(21)22/h9-11H,8H2,1-7H3,(H,21,22)
InChIKeyWBGYJMPPBCGLDY-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.09
Rot. Bonds3

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

5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid (PubChem CID 83963734) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
PubChem CID83963734
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
SMILESCCc1c(C)n(C(C)C)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C19H27NO2/c1-8-14-12(4)20(11(2)3)17-15(14)9-13(19(5,6)7)10-16(17)18(21)22/h9-11H,8H2,1-7H3,(H,21,22)
InChIKeyWBGYJMPPBCGLDY-UHFFFAOYSA-N
XLogP5.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
CID 83963712
5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83947294
5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
CID 83963755
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid
CID 83947070
2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid
CID 83964639
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963643
1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid
CID 83945547
5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 63488187
3,5-ditert-butyl-2-hexadecylbenzoic acid
CID 151121985
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947123

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid (CID 83963734) is 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid is CCc1c(C)n(C(C)C)c2c(C(=O)O)cc(C(C)(C)C)cc12.
What is the InChIKey of 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid?
The InChIKey is WBGYJMPPBCGLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-8-14-12(4)20(11(2)3)17-15(14)9-13(19(5,6)7)10-16(17)18(21)22/h9-11H,8H2,1-7H3,(H,21,22).
What are the key properties of 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid?
5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83963734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).