1-(3-aminopropyl)-3-methylindole-4-carboxylic acid

C13H16N2O2 — CID 83945721

IUPAC1-(3-aminopropyl)-3-methylindole-4-carboxylic acid
SMILESCc1cn(CCCN)c2cccc(C(=O)O)c12
InChIInChI=1S/C13H16N2O2/c1-9-8-15(7-3-6-14)11-5-2-4-10(12(9)11)13(16)17/h2,4-5,8H,3,6-7,14H2,1H3,(H,16,17)
InChIKeySJHOAAZUBZAJFJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.00
Rot. Bonds4

About 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid

1-(3-aminopropyl)-3-methylindole-4-carboxylic acid (PubChem CID 83945721) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-methylindole-4-carboxylic acid
PubChem CID83945721
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-aminopropyl)-3-methylindole-4-carboxylic acid
SMILESCc1cn(CCCN)c2cccc(C(=O)O)c12
InChIInChI=1S/C13H16N2O2/c1-9-8-15(7-3-6-14)11-5-2-4-10(12(9)11)13(16)17/h2,4-5,8H,3,6-7,14H2,1H3,(H,16,17)
InChIKeySJHOAAZUBZAJFJ-UHFFFAOYSA-N
XLogP2.00
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964053
1-butan-2-yl-3-methylindole-4-carboxylic acid
CID 123148574
1-(3-aminopropyl)-2-methyl-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947165
1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963567
1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
CID 83947850
1-(3-aminopropyl)-3-(1-hydroxyethyl)indole-7-carboxylic acid
CID 83945440
3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
CID 83945682
1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid
CID 83963356
1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
CID 83947841
1-(2-hydroxyethyl)-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947820
3-acetyl-1,2-dimethylindole-4-carboxylic acid
CID 83947145
2-[1-(3-aminopropyl)-5,6-dimethylindol-3-yl]acetic acid
CID 83944371

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid (CID 83945721) is 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid is Cc1cn(CCCN)c2cccc(C(=O)O)c12.
What is the InChIKey of 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid?
The InChIKey is SJHOAAZUBZAJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-8-15(7-3-6-14)11-5-2-4-10(12(9)11)13(16)17/h2,4-5,8H,3,6-7,14H2,1H3,(H,16,17).
What are the key properties of 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid?
1-(3-aminopropyl)-3-methylindole-4-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-methylindole-4-carboxylic acid is sourced from PubChem (CID 83945721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).