1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid

C18H26N2O2 — CID 83964774

IUPAC1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
SMILESCCCCc1c(C)n(CCCN)c2c(C(=O)O)c(C)ccc12
InChIInChI=1S/C18H26N2O2/c1-4-5-7-14-13(3)20(11-6-10-19)17-15(14)9-8-12(2)16(17)18(21)22/h8-9H,4-7,10-11,19H2,1-3H3,(H,21,22)
InChIKeyGNDFLYQBAIALKB-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.65
Rot. Bonds7

About 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid

1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid (PubChem CID 83964774) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
PubChem CID83964774
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
SMILESCCCCc1c(C)n(CCCN)c2c(C(=O)O)c(C)ccc12
InChIInChI=1S/C18H26N2O2/c1-4-5-7-14-13(3)20(11-6-10-19)17-15(14)9-8-12(2)16(17)18(21)22/h8-9H,4-7,10-11,19H2,1-3H3,(H,21,22)
InChIKeyGNDFLYQBAIALKB-UHFFFAOYSA-N
XLogP3.65
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.65
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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Related Compounds

3-(2-aminoethyl)-1-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964766
1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
CID 83964747
1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964764
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964701
1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
CID 83964760
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
3-(2-aminoethyl)-2,6-dimethyl-1-propan-2-ylindole-7-carboxylic acid
CID 83964746
1-(3-aminopropyl)-3-ethyl-2-methylindole-7-carboxylic acid
CID 83963664
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid (CID 83964774) is 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid is CCCCc1c(C)n(CCCN)c2c(C(=O)O)c(C)ccc12.
What is the InChIKey of 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid?
The InChIKey is GNDFLYQBAIALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-5-7-14-13(3)20(11-6-10-19)17-15(14)9-8-12(2)16(17)18(21)22/h8-9H,4-7,10-11,19H2,1-3H3,(H,21,22).
What are the key properties of 1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid?
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid has a molecular weight of 302.42 g/mol, XLogP of 3.65, 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-2,6-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83964774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).