2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid

C27H24FN3O4 — CID 52941025

IUPAC2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(C(=O)O)cc2n1-c1ccccc1
InChIInChI=1S/C27H24FN3O4/c1-17-7-9-19(28)16-23(17)35-26-24(25(32)30-13-11-29-12-14-30)21-10-8-18(27(33)34)15-22(21)31(26)20-5-3-2-4-6-20/h2-10,15-16,29H,11-14H2,1H3,(H,33,34)
InChIKeyWBRXTYDORHPIAB-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.61
Rot. Bonds5

About 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid

2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid (PubChem CID 52941025) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid
PubChem CID52941025
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(C(=O)O)cc2n1-c1ccccc1
InChIInChI=1S/C27H24FN3O4/c1-17-7-9-19(28)16-23(17)35-26-24(25(32)30-13-11-29-12-14-30)21-10-8-18(27(33)34)15-22(21)31(26)20-5-3-2-4-6-20/h2-10,15-16,29H,11-14H2,1H3,(H,33,34)
InChIKeyWBRXTYDORHPIAB-UHFFFAOYSA-N
XLogP4.61
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid?
The IUPAC name of 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid (CID 52941025) is 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid.
What is the SMILES notation for 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid?
The canonical SMILES for 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid is Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(C(=O)O)cc2n1-c1ccccc1.
What is the InChIKey of 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid?
The InChIKey is WBRXTYDORHPIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-17-7-9-19(28)16-23(17)35-26-24(25(32)30-13-11-29-12-14-30)21-10-8-18(27(33)34)15-22(21)31(26)20-5-3-2-4-6-20/h2-10,15-16,29H,11-14H2,1H3,(H,33,34).
What are the key properties of 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid?
2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid has a molecular weight of 473.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-6-carboxylic acid is sourced from PubChem (CID 52941025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).