2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid

C24H25FN2O3 — CID 130433701

IUPAC2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C24H25FN2O3/c1-15-3-5-18(6-4-15)24(30)26-11-9-17(10-12-26)23-16(2)27(14-22(28)29)21-8-7-19(25)13-20(21)23/h3-8,13,17H,9-12,14H2,1-2H3,(H,28,29)
InChIKeyFMKDJJKCWQUFJL-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.50
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid (PubChem CID 130433701) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
PubChem CID130433701
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C24H25FN2O3/c1-15-3-5-18(6-4-15)24(30)26-11-9-17(10-12-26)23-16(2)27(14-22(28)29)21-8-7-19(25)13-20(21)23/h3-8,13,17H,9-12,14H2,1-2H3,(H,28,29)
InChIKeyFMKDJJKCWQUFJL-UHFFFAOYSA-N
XLogP4.50
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.50
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-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid (CID 130433701) is 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid is Cc1ccc(C(=O)N2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid?
The InChIKey is FMKDJJKCWQUFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-15-3-5-18(6-4-15)24(30)26-11-9-17(10-12-26)23-16(2)27(14-22(28)29)21-8-7-19(25)13-20(21)23/h3-8,13,17H,9-12,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid has a molecular weight of 408.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 130433701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).