3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid

C18H26N2O2 — CID 83963712

IUPAC3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
SMILESCc1c(CCCN)c2cc(C(C)(C)C)cc(C(=O)O)c2n1C
InChIInChI=1S/C18H26N2O2/c1-11-13(7-6-8-19)14-9-12(18(2,3)4)10-15(17(21)22)16(14)20(11)5/h9-10H,6-8,19H2,1-5H3,(H,21,22)
InChIKeyNORWXKMBTDISPE-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.37
Rot. Bonds4

About 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid

3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid (PubChem CID 83963712) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
PubChem CID83963712
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
SMILESCc1c(CCCN)c2cc(C(C)(C)C)cc(C(=O)O)c2n1C
InChIInChI=1S/C18H26N2O2/c1-11-13(7-6-8-19)14-9-12(18(2,3)4)10-15(17(21)22)16(14)20(11)5/h9-10H,6-8,19H2,1-5H3,(H,21,22)
InChIKeyNORWXKMBTDISPE-UHFFFAOYSA-N
XLogP3.37
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid (CID 83963712) is 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid is Cc1c(CCCN)c2cc(C(C)(C)C)cc(C(=O)O)c2n1C.
What is the InChIKey of 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid?
The InChIKey is NORWXKMBTDISPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-11-13(7-6-8-19)14-9-12(18(2,3)4)10-15(17(21)22)16(14)20(11)5/h9-10H,6-8,19H2,1-5H3,(H,21,22).
What are the key properties of 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid?
3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid has a molecular weight of 302.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83963712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).