1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid

C20H30N2O2 — CID 83945548

IUPAC1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
SMILESCCCCc1cn(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C20H30N2O2/c1-5-6-8-14-13-22(10-7-9-21)18-16(14)11-15(20(2,3)4)12-17(18)19(23)24/h11-13H,5-10,21H2,1-4H3,(H,23,24)
InChIKeyUMXFKGWMXPRKQB-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.33
Rot. Bonds7

About 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid

1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid (PubChem CID 83945548) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
PubChem CID83945548
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
SMILESCCCCc1cn(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C20H30N2O2/c1-5-6-8-14-13-22(10-7-9-21)18-16(14)11-15(20(2,3)4)12-17(18)19(23)24/h11-13H,5-10,21H2,1-4H3,(H,23,24)
InChIKeyUMXFKGWMXPRKQB-UHFFFAOYSA-N
XLogP4.33
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid (CID 83945548) is 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid is CCCCc1cn(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12.
What is the InChIKey of 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid?
The InChIKey is UMXFKGWMXPRKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-5-6-8-14-13-22(10-7-9-21)18-16(14)11-15(20(2,3)4)12-17(18)19(23)24/h11-13H,5-10,21H2,1-4H3,(H,23,24).
What are the key properties of 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid?
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid has a molecular weight of 330.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid is sourced from PubChem (CID 83945548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).