1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid

C17H23N3O2 — CID 83948015

IUPAC1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
SMILESCc1ccc2c(CCN3CCNCC3)cn(C)c2c1C(=O)O
InChIInChI=1S/C17H23N3O2/c1-12-3-4-14-13(5-8-20-9-6-18-7-10-20)11-19(2)16(14)15(12)17(21)22/h3-4,11,18H,5-10H2,1-2H3,(H,21,22)
InChIKeyNXZGSTLPCJESGK-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.63
Rot. Bonds4

About 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid

1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid (PubChem CID 83948015) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
PubChem CID83948015
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
SMILESCc1ccc2c(CCN3CCNCC3)cn(C)c2c1C(=O)O
InChIInChI=1S/C17H23N3O2/c1-12-3-4-14-13(5-8-20-9-6-18-7-10-20)11-19(2)16(14)15(12)17(21)22/h3-4,11,18H,5-10H2,1-2H3,(H,21,22)
InChIKeyNXZGSTLPCJESGK-UHFFFAOYSA-N
XLogP1.63
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.63
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
3-(3-hydroxypropyl)-1,6-dimethylindole-7-carboxylic acid
CID 83946348
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
2,6-dimethyl-3-(2-piperazin-1-ylethyl)-1H-indole-7-carboxylic acid
CID 83947397
1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83947991
2,3-dimethyl-6-(2-piperazin-1-ylethyl)phenol
CID 83896218
1,4,7-trimethyl-3-(3-piperazin-1-ylpropyl)indole
CID 82502267
2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947403
7-ethyl-1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83947882
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83946944
1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83948094
2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947673

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid?
The IUPAC name of 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid (CID 83948015) is 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid?
The canonical SMILES for 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid is Cc1ccc2c(CCN3CCNCC3)cn(C)c2c1C(=O)O.
What is the InChIKey of 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid?
The InChIKey is NXZGSTLPCJESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-3-4-14-13(5-8-20-9-6-18-7-10-20)11-19(2)16(14)15(12)17(21)22/h3-4,11,18H,5-10H2,1-2H3,(H,21,22).
What are the key properties of 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid?
1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid is sourced from PubChem (CID 83948015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).