1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid

C17H23N3O2 — CID 83946944

IUPAC1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
SMILESCn1cc(CCCN2CCNCC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H23N3O2/c1-19-12-14(3-2-8-20-9-6-18-7-10-20)15-11-13(17(21)22)4-5-16(15)19/h4-5,11-12,18H,2-3,6-10H2,1H3,(H,21,22)
InChIKeyHBRGPDKXEHZFBF-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.71
Rot. Bonds5

About 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid

1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid (PubChem CID 83946944) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
PubChem CID83946944
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
SMILESCn1cc(CCCN2CCNCC2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H23N3O2/c1-19-12-14(3-2-8-20-9-6-18-7-10-20)15-11-13(17(21)22)4-5-16(15)19/h4-5,11-12,18H,2-3,6-10H2,1H3,(H,21,22)
InChIKeyHBRGPDKXEHZFBF-UHFFFAOYSA-N
XLogP1.71
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-ethyl-1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83947882
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83948094
2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947404
5-methoxy-1-methyl-3-(2-piperazin-1-ylethyl)indole
CID 95432828
1-methyl-3-(morpholin-4-ylmethyl)indole-5-carboxylic acid
CID 117175278
methyl 2-[5-methyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetate
CID 83949055
2-[5-methyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]ethanamine
CID 83948925
7-fluoro-1-methyl-3-(3-piperazin-1-ylpropyl)indole
CID 95432844
1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
CID 83947745
2-(4-piperazin-1-ylbutyl)benzoic acid
CID 83954010

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid (CID 83946944) is 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid is Cn1cc(CCCN2CCNCC2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid?
The InChIKey is HBRGPDKXEHZFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-12-14(3-2-8-20-9-6-18-7-10-20)15-11-13(17(21)22)4-5-16(15)19/h4-5,11-12,18H,2-3,6-10H2,1H3,(H,21,22).
What are the key properties of 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid?
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid is sourced from PubChem (CID 83946944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).