1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid

C16H22N2O2 — CID 83944551

IUPAC1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
SMILESCCCc1c(C)n(CCCN)c2ccc(C(=O)O)cc12
InChIInChI=1S/C16H22N2O2/c1-3-5-13-11(2)18(9-4-8-17)15-7-6-12(16(19)20)10-14(13)15/h6-7,10H,3-5,8-9,17H2,1-2H3,(H,19,20)
InChIKeyQLNLORANRBVUHQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.95
Rot. Bonds6

About 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid

1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid (PubChem CID 83944551) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
PubChem CID83944551
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
SMILESCCCc1c(C)n(CCCN)c2ccc(C(=O)O)cc12
InChIInChI=1S/C16H22N2O2/c1-3-5-13-11(2)18(9-4-8-17)15-7-6-12(16(19)20)10-14(13)15/h6-7,10H,3-5,8-9,17H2,1-2H3,(H,19,20)
InChIKeyQLNLORANRBVUHQ-UHFFFAOYSA-N
XLogP2.95
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.95
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-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
1-butyl-3-formyl-2-methylindole-5-carboxylic acid
CID 83947383
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
3-(3-aminopropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944292
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
1-(3-aminopropyl)-3,7-diethyl-2-methylindole-5-carboxylic acid
CID 83964262

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid (CID 83944551) is 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid is CCCc1c(C)n(CCCN)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid?
The InChIKey is QLNLORANRBVUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-13-11(2)18(9-4-8-17)15-7-6-12(16(19)20)10-14(13)15/h6-7,10H,3-5,8-9,17H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid?
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid is sourced from PubChem (CID 83944551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).