1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid

C19H27N3O2 — CID 83947841

IUPAC1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
SMILESCCCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21
InChIInChI=1S/C19H27N3O2/c1-2-3-10-22-14-15(7-11-21-12-8-20-9-13-21)18-16(19(23)24)5-4-6-17(18)22/h4-6,14,20H,2-3,7-13H2,1H3,(H,23,24)
InChIKeyKIKKDWUBONFXEB-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.59
Rot. Bonds7

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

1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid (PubChem CID 83947841) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
PubChem CID83947841
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
SMILESCCCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21
InChIInChI=1S/C19H27N3O2/c1-2-3-10-22-14-15(7-11-21-12-8-20-9-13-21)18-16(19(23)24)5-4-6-17(18)22/h4-6,14,20H,2-3,7-13H2,1H3,(H,23,24)
InChIKeyKIKKDWUBONFXEB-UHFFFAOYSA-N
XLogP2.59
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid?
The IUPAC name of 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid (CID 83947841) is 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid?
The canonical SMILES for 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid is CCCCn1cc(CCN2CCNCC2)c2c(C(=O)O)cccc21.
What is the InChIKey of 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid?
The InChIKey is KIKKDWUBONFXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-3-10-22-14-15(7-11-21-12-8-20-9-13-21)18-16(19(23)24)5-4-6-17(18)22/h4-6,14,20H,2-3,7-13H2,1H3,(H,23,24).
What are the key properties of 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid?
1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid is sourced from PubChem (CID 83947841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).