2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone

C28H25FN4O — CID 139423045

IUPAC2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCn1cc(-c2ccc3c(C(=O)C(NCCc4ccc(F)cc4)c4ccccc4)c[nH]c3c2)cn1
InChIInChI=1S/C28H25FN4O/c1-33-18-22(16-32-33)21-9-12-24-25(17-31-26(24)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-23(29)11-8-19/h2-12,15-18,27,30-31H,13-14H2,1H3
InChIKeyCAWCVIZBSQGPFN-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.46
Rot. Bonds8

About 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone

2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (PubChem CID 139423045) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
PubChem CID139423045
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCn1cc(-c2ccc3c(C(=O)C(NCCc4ccc(F)cc4)c4ccccc4)c[nH]c3c2)cn1
InChIInChI=1S/C28H25FN4O/c1-33-18-22(16-32-33)21-9-12-24-25(17-31-26(24)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-23(29)11-8-19/h2-12,15-18,27,30-31H,13-14H2,1H3
InChIKeyCAWCVIZBSQGPFN-UHFFFAOYSA-N
XLogP5.46
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (CID 139423045) is 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is Cn1cc(-c2ccc3c(C(=O)C(NCCc4ccc(F)cc4)c4ccccc4)c[nH]c3c2)cn1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The InChIKey is CAWCVIZBSQGPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O/c1-33-18-22(16-32-33)21-9-12-24-25(17-31-26(24)15-21)28(34)27(20-5-3-2-4-6-20)30-14-13-19-7-10-23(29)11-8-19/h2-12,15-18,27,30-31H,13-14H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone has a molecular weight of 452.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is sourced from PubChem (CID 139423045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).