2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid

C23H24ClFN2O2 — CID 69154732

IUPAC2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C23H24ClFN2O2/c1-15-18(17-5-2-3-8-21(17)27(15)14-22(28)29)13-26-11-9-16(10-12-26)23-19(24)6-4-7-20(23)25/h2-8,16H,9-14H2,1H3,(H,28,29)
InChIKeyWVBMOHQNXGJPAD-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.21
Rot. Bonds5

About 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid (PubChem CID 69154732) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid
PubChem CID69154732
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C23H24ClFN2O2/c1-15-18(17-5-2-3-8-21(17)27(15)14-22(28)29)13-26-11-9-16(10-12-26)23-19(24)6-4-7-20(23)25/h2-8,16H,9-14H2,1H3,(H,28,29)
InChIKeyWVBMOHQNXGJPAD-UHFFFAOYSA-N
XLogP5.21
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid (CID 69154732) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid is Cc1c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is WVBMOHQNXGJPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-15-18(17-5-2-3-8-21(17)27(15)14-22(28)29)13-26-11-9-16(10-12-26)23-19(24)6-4-7-20(23)25/h2-8,16H,9-14H2,1H3,(H,28,29).
What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid?
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 414.91 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 69154732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).