2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid

C17H21N3O3 — CID 170861226

IUPAC2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
SMILESCN1CCN(CC(=O)c2cn(CC(=O)O)c3ccccc23)CC1
InChIInChI=1S/C17H21N3O3/c1-18-6-8-19(9-7-18)11-16(21)14-10-20(12-17(22)23)15-5-3-2-4-13(14)15/h2-5,10H,6-9,11-12H2,1H3,(H,22,23)
InChIKeyJVARVUHDGJZXMI-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.16
Rot. Bonds5

About 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid

2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid (PubChem CID 170861226) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
PubChem CID170861226
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
SMILESCN1CCN(CC(=O)c2cn(CC(=O)O)c3ccccc23)CC1
InChIInChI=1S/C17H21N3O3/c1-18-6-8-19(9-7-18)11-16(21)14-10-20(12-17(22)23)15-5-3-2-4-13(14)15/h2-5,10H,6-9,11-12H2,1H3,(H,22,23)
InChIKeyJVARVUHDGJZXMI-UHFFFAOYSA-N
XLogP1.16
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid (CID 170861226) is 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid is CN1CCN(CC(=O)c2cn(CC(=O)O)c3ccccc23)CC1.
What is the InChIKey of 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid?
The InChIKey is JVARVUHDGJZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-18-6-8-19(9-7-18)11-16(21)14-10-20(12-17(22)23)15-5-3-2-4-13(14)15/h2-5,10H,6-9,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid?
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid is sourced from PubChem (CID 170861226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).