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

C18H23N3O3 — CID 170861230

IUPAC2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
SMILESCc1c(C(=O)CN2CCN(C)CC2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C18H23N3O3/c1-13-18(16(22)11-20-9-7-19(2)8-10-20)14-5-3-4-6-15(14)21(13)12-17(23)24/h3-6H,7-12H2,1-2H3,(H,23,24)
InChIKeyRKEJSKIRPWUGHC-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.46
Rot. Bonds5

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

2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid (PubChem CID 170861230) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
PubChem CID170861230
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
SMILESCc1c(C(=O)CN2CCN(C)CC2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C18H23N3O3/c1-13-18(16(22)11-20-9-7-19(2)8-10-20)14-5-3-4-6-15(14)21(13)12-17(23)24/h3-6H,7-12H2,1-2H3,(H,23,24)
InChIKeyRKEJSKIRPWUGHC-UHFFFAOYSA-N
XLogP1.46
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid (CID 170861230) is 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid is Cc1c(C(=O)CN2CCN(C)CC2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid?
The InChIKey is RKEJSKIRPWUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-18(16(22)11-20-9-7-19(2)8-10-20)14-5-3-4-6-15(14)21(13)12-17(23)24/h3-6H,7-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid?
2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid is sourced from PubChem (CID 170861230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).