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

C28H24F2N4O — CID 139423118

IUPAC2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCn1cc(-c2ccc3c(C(=O)C(NCCc4ccc(F)cc4F)c4ccccc4)c[nH]c3c2)cn1
InChIInChI=1S/C28H24F2N4O/c1-34-17-21(15-33-34)20-8-10-23-24(16-32-26(23)13-20)28(35)27(19-5-3-2-4-6-19)31-12-11-18-7-9-22(29)14-25(18)30/h2-10,13-17,27,31-32H,11-12H2,1H3
InChIKeyMEHWDXGAYPKSAY-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.60
Rot. Bonds8

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

2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (PubChem CID 139423118) has the molecular formula C28H24F2N4O and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
PubChem CID139423118
Molecular FormulaC28H24F2N4O
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone
SMILESCn1cc(-c2ccc3c(C(=O)C(NCCc4ccc(F)cc4F)c4ccccc4)c[nH]c3c2)cn1
InChIInChI=1S/C28H24F2N4O/c1-34-17-21(15-33-34)20-8-10-23-24(16-32-26(23)13-20)28(35)27(19-5-3-2-4-6-19)31-12-11-18-7-9-22(29)14-25(18)30/h2-10,13-17,27,31-32H,11-12H2,1H3
InChIKeyMEHWDXGAYPKSAY-UHFFFAOYSA-N
XLogP5.60
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone 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-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The IUPAC name of 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone (CID 139423118) is 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is Cn1cc(-c2ccc3c(C(=O)C(NCCc4ccc(F)cc4F)c4ccccc4)c[nH]c3c2)cn1.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
The InChIKey is MEHWDXGAYPKSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O/c1-34-17-21(15-33-34)20-8-10-23-24(16-32-26(23)13-20)28(35)27(19-5-3-2-4-6-19)31-12-11-18-7-9-22(29)14-25(18)30/h2-10,13-17,27,31-32H,11-12H2,1H3.
What are the key properties of 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone?
2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone has a molecular weight of 470.52 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)ethylamino]-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-phenylethanone is sourced from PubChem (CID 139423118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).