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

C18H25NO2 — CID 83945594

IUPAC7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
SMILESCCCn1cc(CC)c2cc(C(=O)O)cc(C(C)(C)C)c21
InChIInChI=1S/C18H25NO2/c1-6-8-19-11-12(7-2)14-9-13(17(20)21)10-15(16(14)19)18(3,4)5/h9-11H,6-8H2,1-5H3,(H,20,21)
InChIKeyWQFFPDIBVJPSDP-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.61
Rot. Bonds4

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

7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid (PubChem CID 83945594) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
PubChem CID83945594
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
SMILESCCCn1cc(CC)c2cc(C(=O)O)cc(C(C)(C)C)c21
InChIInChI=1S/C18H25NO2/c1-6-8-19-11-12(7-2)14-9-13(17(20)21)10-15(16(14)19)18(3,4)5/h9-11H,6-8H2,1-5H3,(H,20,21)
InChIKeyWQFFPDIBVJPSDP-UHFFFAOYSA-N
XLogP4.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-aminoethyl)-7-tert-butyl-3-ethylindole-5-carboxylic acid
CID 83945644
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621
3-(2-aminoethyl)-7-tert-butyl-1-ethylindole-5-carboxylic acid
CID 83945572
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
1-(2-aminoethyl)-3,7-diethylindole-5-carboxylic acid
CID 83945917
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963
3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
CID 83945897
3-acetyl-7-methyl-1-propylindole-5-carboxylic acid
CID 83947911
1,3-bis(2-aminoethyl)-7-ethylindole-5-carboxylic acid
CID 83945927
3-(2-aminoethyl)-7-ethyl-1-(2-hydroxyethyl)indole-5-carboxylic acid
CID 83945854
1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
CID 83946020

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid?
The IUPAC name of 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid (CID 83945594) is 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid?
The canonical SMILES for 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid is CCCn1cc(CC)c2cc(C(=O)O)cc(C(C)(C)C)c21.
What is the InChIKey of 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid?
The InChIKey is WQFFPDIBVJPSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-6-8-19-11-12(7-2)14-9-13(17(20)21)10-15(16(14)19)18(3,4)5/h9-11H,6-8H2,1-5H3,(H,20,21).
What are the key properties of 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid?
7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid is sourced from PubChem (CID 83945594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).