1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid

C17H24N2O2 — CID 83963670

IUPAC1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
SMILESCCCCc1c(C)n(CCCN)c2c(C(=O)O)cccc12
InChIInChI=1S/C17H24N2O2/c1-3-4-7-13-12(2)19(11-6-10-18)16-14(13)8-5-9-15(16)17(20)21/h5,8-9H,3-4,6-7,10-11,18H2,1-2H3,(H,20,21)
InChIKeyFSFGYFVEMVNPMB-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.34
Rot. Bonds7

About 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid

1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid (PubChem CID 83963670) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
PubChem CID83963670
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
SMILESCCCCc1c(C)n(CCCN)c2c(C(=O)O)cccc12
InChIInChI=1S/C17H24N2O2/c1-3-4-7-13-12(2)19(11-6-10-18)16-14(13)8-5-9-15(16)17(20)21/h5,8-9H,3-4,6-7,10-11,18H2,1-2H3,(H,20,21)
InChIKeyFSFGYFVEMVNPMB-UHFFFAOYSA-N
XLogP3.34
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.34
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

1-(3-aminopropyl)-3-ethyl-2-methylindole-7-carboxylic acid
CID 83963664
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
1,2-dimethyl-3-propylindole-7-carboxylic acid
CID 83963608
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963643
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83963675
3-butyl-5-ethyl-1-(2-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83964499
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
CID 83963981

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid (CID 83963670) is 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid is CCCCc1c(C)n(CCCN)c2c(C(=O)O)cccc12.
What is the InChIKey of 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid?
The InChIKey is FSFGYFVEMVNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-4-7-13-12(2)19(11-6-10-18)16-14(13)8-5-9-15(16)17(20)21/h5,8-9H,3-4,6-7,10-11,18H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid?
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.34, 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-methylindole-7-carboxylic acid is sourced from PubChem (CID 83963670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).