2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide

C27H25FN4O3 — CID 52944597

IUPAC2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(C(N)=O)ccc2n1-c1ccccc1
InChIInChI=1S/C27H25FN4O3/c1-17-7-9-19(28)16-23(17)35-27-24(26(34)31-13-11-30-12-14-31)21-15-18(25(29)33)8-10-22(21)32(27)20-5-3-2-4-6-20/h2-10,15-16,30H,11-14H2,1H3,(H2,29,33)
InChIKeyJQRKLXIVOQTTJS-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.01
Rot. Bonds5

About 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide

2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide (PubChem CID 52944597) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide
PubChem CID52944597
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(C(N)=O)ccc2n1-c1ccccc1
InChIInChI=1S/C27H25FN4O3/c1-17-7-9-19(28)16-23(17)35-27-24(26(34)31-13-11-30-12-14-31)21-15-18(25(29)33)8-10-22(21)32(27)20-5-3-2-4-6-20/h2-10,15-16,30H,11-14H2,1H3,(H2,29,33)
InChIKeyJQRKLXIVOQTTJS-UHFFFAOYSA-N
XLogP4.01
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.01
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-5-carboxamide?
The IUPAC name of 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide (CID 52944597) is 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide.
What is the SMILES notation for 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide?
The canonical SMILES for 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide is Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(C(N)=O)ccc2n1-c1ccccc1.
What is the InChIKey of 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide?
The InChIKey is JQRKLXIVOQTTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-17-7-9-19(28)16-23(17)35-27-24(26(34)31-13-11-30-12-14-31)21-15-18(25(29)33)8-10-22(21)32(27)20-5-3-2-4-6-20/h2-10,15-16,30H,11-14H2,1H3,(H2,29,33).
What are the key properties of 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide?
2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)indole-5-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 4.01, 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-5-carboxamide is sourced from PubChem (CID 52944597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).