3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid

C17H23N3O2 — CID 117179158

IUPAC3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid
SMILESCC(C)n1cc(CN2CCNCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H23N3O2/c1-12(2)20-11-14(10-19-7-5-18-6-8-19)15-4-3-13(17(21)22)9-16(15)20/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H,21,22)
InChIKeyAQRTYMVELJMQHD-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.33
Rot. Bonds4

About 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid

3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid (PubChem CID 117179158) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid
PubChem CID117179158
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid
SMILESCC(C)n1cc(CN2CCNCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H23N3O2/c1-12(2)20-11-14(10-19-7-5-18-6-8-19)15-4-3-13(17(21)22)9-16(15)20/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H,21,22)
InChIKeyAQRTYMVELJMQHD-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(morpholin-4-ylmethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175764
3-(2-aminoethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 83946617
6-methyl-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)indole
CID 117185718
3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175803
1-butyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83948094
6-chloro-1-methyl-3-(piperazin-1-ylmethyl)indole
CID 82278751
1-methyl-3-(piperazin-1-ylmethyl)-6-(trifluoromethyl)indole
CID 117196130
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83946944
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 117187557
1-methyl-3-(morpholin-4-ylmethyl)indole-5-carboxylic acid
CID 117175278
5-methyl-3-(2-piperazin-1-ylethyl)-1-propan-2-ylindole
CID 83949058

Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid?
The IUPAC name of 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid (CID 117179158) is 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid is CC(C)n1cc(CN2CCNCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid?
The InChIKey is AQRTYMVELJMQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(2)20-11-14(10-19-7-5-18-6-8-19)15-4-3-13(17(21)22)9-16(15)20/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H,21,22).
What are the key properties of 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid?
3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-1-propan-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 117179158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).