1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid

C18H25N3O2 — CID 83947745

IUPAC1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
SMILESCCn1cc(CCCN2CCNCC2)c2cccc(C(=O)O)c21
InChIInChI=1S/C18H25N3O2/c1-2-21-13-14(5-4-10-20-11-8-19-9-12-20)15-6-3-7-16(17(15)21)18(22)23/h3,6-7,13,19H,2,4-5,8-12H2,1H3,(H,22,23)
InChIKeyUWFIVERKUCMILR-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.20
Rot. Bonds6

About 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid

1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid (PubChem CID 83947745) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
PubChem CID83947745
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
SMILESCCn1cc(CCCN2CCNCC2)c2cccc(C(=O)O)c21
InChIInChI=1S/C18H25N3O2/c1-2-21-13-14(5-4-10-20-11-8-19-9-12-20)15-6-3-7-16(17(15)21)18(22)23/h3,6-7,13,19H,2,4-5,8-12H2,1H3,(H,22,23)
InChIKeyUWFIVERKUCMILR-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-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83947755
1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
CID 117182666
1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid
CID 117182667
2-(4-piperazin-1-ylbutyl)benzoic acid
CID 83954010
1-butyl-3-(2-piperazin-1-ylethyl)indole-4-carboxylic acid
CID 83947841
7-fluoro-1-methyl-3-(3-piperazin-1-ylpropyl)indole
CID 95432844
3-(2-piperazin-1-ylethyl)-1-propylindole-4-carboxylic acid
CID 83947830
1-ethyl-6-methoxy-3-(3-piperazin-1-ylpropyl)indole
CID 83949003
7-ethyl-1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83947882
1,3-bis(2-aminoethyl)indole-7-carboxylic acid
CID 83945459
2-[4,7-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947579
2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947404

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid?
The IUPAC name of 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid (CID 83947745) is 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid is CCn1cc(CCCN2CCNCC2)c2cccc(C(=O)O)c21.
What is the InChIKey of 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid?
The InChIKey is UWFIVERKUCMILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-21-13-14(5-4-10-20-11-8-19-9-12-20)15-6-3-7-16(17(15)21)18(22)23/h3,6-7,13,19H,2,4-5,8-12H2,1H3,(H,22,23).
What are the key properties of 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid?
1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-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 1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid is sourced from PubChem (CID 83947745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).