5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid

C17H23N3O2 — CID 83947109

IUPAC5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid
SMILESCc1cc2c(CCCN3CCNCC3)c[nH]c2cc1C(=O)O
InChIInChI=1S/C17H23N3O2/c1-12-9-15-13(3-2-6-20-7-4-18-5-8-20)11-19-16(15)10-14(12)17(21)22/h9-11,18-19H,2-8H2,1H3,(H,21,22)
InChIKeyPIKMZXRGEXJXQY-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.01
Rot. Bonds5

About 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid

5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid (PubChem CID 83947109) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid
PubChem CID83947109
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid
SMILESCc1cc2c(CCCN3CCNCC3)c[nH]c2cc1C(=O)O
InChIInChI=1S/C17H23N3O2/c1-12-9-15-13(3-2-6-20-7-4-18-5-8-20)11-19-16(15)10-14(12)17(21)22/h9-11,18-19H,2-8H2,1H3,(H,21,22)
InChIKeyPIKMZXRGEXJXQY-UHFFFAOYSA-N
XLogP2.01
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
5-tert-butyl-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 82277483
6-fluoro-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 82277487
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947404
3-(3-piperazin-1-ylpropyl)-5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridine
CID 67655236
5-bromo-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277470
3-methyl-5-(3-piperazin-1-ylpropyl)-1H-indole
CID 116996532
2-(4-piperazin-1-ylbutyl)benzoic acid
CID 83954010
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83946944
6,7-dichloro-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 83949063

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid?
The IUPAC name of 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid (CID 83947109) is 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid?
The canonical SMILES for 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid is Cc1cc2c(CCCN3CCNCC3)c[nH]c2cc1C(=O)O.
What is the InChIKey of 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid?
The InChIKey is PIKMZXRGEXJXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-9-15-13(3-2-6-20-7-4-18-5-8-20)11-19-16(15)10-14(12)17(21)22/h9-11,18-19H,2-8H2,1H3,(H,21,22).
What are the key properties of 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid?
5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-piperazin-1-ylpropyl)-1H-indole-6-carboxylic acid is sourced from PubChem (CID 83947109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).