1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid

C19H27N3O2 — CID 83948094

IUPAC1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
SMILESCCCCn1cc(CCN2CCNCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H27N3O2/c1-2-3-9-22-14-16(6-10-21-11-7-20-8-12-21)17-5-4-15(19(23)24)13-18(17)22/h4-5,13-14,20H,2-3,6-12H2,1H3,(H,23,24)
InChIKeyZNIGTYLWZZYCLL-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.59
Rot. Bonds7

About 1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid

1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid (PubChem CID 83948094) 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-6-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
PubChem CID83948094
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
SMILESCCCCn1cc(CCN2CCNCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H27N3O2/c1-2-3-9-22-14-16(6-10-21-11-7-20-8-12-21)17-5-4-15(19(23)24)13-18(17)22/h4-5,13-14,20H,2-3,6-12H2,1H3,(H,23,24)
InChIKeyZNIGTYLWZZYCLL-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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Related Compounds

1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604
1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
CID 83947841
2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947673
1-butyl-5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indole
CID 83948856
1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947013
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83946944
2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947403
1-(2-aminoethyl)-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946975
3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid
CID 83947830
3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117179158
2-[6-methoxy-3-(3-piperazin-1-ylpropyl)indol-1-yl]ethanol
CID 83947668

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid?
The IUPAC name of 1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid (CID 83948094) is 1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid is CCCCn1cc(CCN2CCNCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid?
The InChIKey is ZNIGTYLWZZYCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-3-9-22-14-16(6-10-21-11-7-20-8-12-21)17-5-4-15(19(23)24)13-18(17)22/h4-5,13-14,20H,2-3,6-12H2,1H3,(H,23,24).
What are the key properties of 1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid?
1-butyl-3-(2-piperazin-1-ylethyl)indole-6-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-6-carboxylic acid is sourced from PubChem (CID 83948094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).