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

C27H29ClFN3O4 — CID 69154926

IUPAC2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C27H29ClFN3O4/c28-21-5-3-6-22(29)25(21)18-8-10-30(11-9-18)16-20-19-4-1-2-7-23(19)32(17-24(33)34)26(20)27(35)31-12-14-36-15-13-31/h1-7,18H,8-17H2,(H,33,34)
InChIKeyCELXHSWKRICFBF-UHFFFAOYSA-N
MW514.00 g/mol
LogP4.37
Rot. Bonds6

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

2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid (PubChem CID 69154926) has the molecular formula C27H29ClFN3O4 and a molecular weight of 514.00 g/mol. Its IUPAC name is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid
PubChem CID69154926
Molecular FormulaC27H29ClFN3O4
Molecular Weight514.00 g/mol
Exact Mass513.18
IUPAC Name2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C27H29ClFN3O4/c28-21-5-3-6-22(29)25(21)18-8-10-30(11-9-18)16-20-19-4-1-2-7-23(19)32(17-24(33)34)26(20)27(35)31-12-14-36-15-13-31/h1-7,18H,8-17H2,(H,33,34)
InChIKeyCELXHSWKRICFBF-UHFFFAOYSA-N
XLogP4.37
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid (CID 69154926) is 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid is O=C(O)Cn1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid?
The InChIKey is CELXHSWKRICFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4/c28-21-5-3-6-22(29)25(21)18-8-10-30(11-9-18)16-20-19-4-1-2-7-23(19)32(17-24(33)34)26(20)27(35)31-12-14-36-15-13-31/h1-7,18H,8-17H2,(H,33,34).
What are the key properties of 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid?
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid has a molecular weight of 514.00 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetic acid is sourced from PubChem (CID 69154926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).