6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid

C23H24ClN3O4 — CID 90421956

IUPAC6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESCN1CCN(CCCOc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1=O
InChIInChI=1S/C23H24ClN3O4/c1-26-8-9-27(14-22(26)28)7-2-10-31-16-5-3-15(4-6-16)17-11-18-19(23(29)30)13-25-21(18)12-20(17)24/h3-6,11-13,25H,2,7-10,14H2,1H3,(H,29,30)
InChIKeyVIXDPCATZMZUQX-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.73
Rot. Bonds7

About 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 90421956) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid
PubChem CID90421956
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid
SMILESCN1CCN(CCCOc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1=O
InChIInChI=1S/C23H24ClN3O4/c1-26-8-9-27(14-22(26)28)7-2-10-31-16-5-3-15(4-6-16)17-11-18-19(23(29)30)13-25-21(18)12-20(17)24/h3-6,11-13,25H,2,7-10,14H2,1H3,(H,29,30)
InChIKeyVIXDPCATZMZUQX-UHFFFAOYSA-N
XLogP3.73
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid (CID 90421956) is 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid is CN1CCN(CCCOc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1=O.
What is the InChIKey of 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is VIXDPCATZMZUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-26-8-9-27(14-22(26)28)7-2-10-31-16-5-3-15(4-6-16)17-11-18-19(23(29)30)13-25-21(18)12-20(17)24/h3-6,11-13,25H,2,7-10,14H2,1H3,(H,29,30).
What are the key properties of 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 441.92 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 90421956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).