2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid

C18H25N3O2 — CID 83947403

IUPAC2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
SMILESCc1cc2c(CCN3CCNCC3)cn(CC(=O)O)c2cc1C
InChIInChI=1S/C18H25N3O2/c1-13-9-16-15(3-6-20-7-4-19-5-8-20)11-21(12-18(22)23)17(16)10-14(13)2/h9-11,19H,3-8,12H2,1-2H3,(H,22,23)
InChIKeyACLSNVGGKJHBHZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.79
Rot. Bonds5

About 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid

2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid (PubChem CID 83947403) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
PubChem CID83947403
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
SMILESCc1cc2c(CCN3CCNCC3)cn(CC(=O)O)c2cc1C
InChIInChI=1S/C18H25N3O2/c1-13-9-16-15(3-6-20-7-4-19-5-8-20)11-21(12-18(22)23)17(16)10-14(13)2/h9-11,19H,3-8,12H2,1-2H3,(H,22,23)
InChIKeyACLSNVGGKJHBHZ-UHFFFAOYSA-N
XLogP1.79
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947404
2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947673
2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947423
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
1-butyl-5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indole
CID 83948856
2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947640
1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83948094
2-[4,7-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947579
1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83948015
1-ethyl-5-methyl-3-(2-piperazin-1-ylethyl)indole
CID 83949052
1-(2-hydroxyethyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946955
methyl 2-[5-methyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetate
CID 83949055

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid (CID 83947403) is 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid is Cc1cc2c(CCN3CCNCC3)cn(CC(=O)O)c2cc1C.
What is the InChIKey of 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid?
The InChIKey is ACLSNVGGKJHBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13-9-16-15(3-6-20-7-4-19-5-8-20)11-21(12-18(22)23)17(16)10-14(13)2/h9-11,19H,3-8,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid?
2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid has a molecular weight of 315.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 83947403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).