3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid

C18H25N3O2 — CID 83947830

IUPAC3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid
SMILESCCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21
InChIInChI=1S/C18H25N3O2/c1-2-9-21-13-14(6-10-20-11-7-19-8-12-20)17-15(18(22)23)4-3-5-16(17)21/h3-5,13,19H,2,6-12H2,1H3,(H,22,23)
InChIKeyFXGWDMBUHXBSLJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.20
Rot. Bonds6

About 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid

3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid (PubChem CID 83947830) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid
PubChem CID83947830
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid
SMILESCCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21
InChIInChI=1S/C18H25N3O2/c1-2-9-21-13-14(6-10-20-11-7-19-8-12-20)17-15(18(22)23)4-3-5-16(17)21/h3-5,13,19H,2,6-12H2,1H3,(H,22,23)
InChIKeyFXGWDMBUHXBSLJ-UHFFFAOYSA-N
XLogP2.20
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
CID 83947841
1-(2-aminoethyl)-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
CID 83947850
1-(2-hydroxyethyl)-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947820
1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83947755
1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
CID 83947745
3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
CID 83945682
1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83948094
2-(4-piperazin-1-ylbutyl)benzoic acid
CID 83954010
1-hexylpyrrolidine;2-methylbenzene-1,3-dicarboxylic acid;pyrrolidine
CID 174695142
1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947403

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid?
The IUPAC name of 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid (CID 83947830) is 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid.
What is the SMILES notation for 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid?
The canonical SMILES for 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid is CCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21.
What is the InChIKey of 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid?
The InChIKey is FXGWDMBUHXBSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-9-21-13-14(6-10-20-11-7-19-8-12-20)17-15(18(22)23)4-3-5-16(17)21/h3-5,13,19H,2,6-12H2,1H3,(H,22,23).
What are the key properties of 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid?
3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid is sourced from PubChem (CID 83947830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).