3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one

C27H26FN3O2S — CID 55975974

IUPAC3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCc3c(-c4ccc(F)cc4)[nH]c4ccccc34)CC2)s1
InChIInChI=1S/C27H26FN3O2S/c1-18-6-12-24(34-18)27(33)31-16-14-30(15-17-31)25(32)13-11-22-21-4-2-3-5-23(21)29-26(22)19-7-9-20(28)10-8-19/h2-10,12,29H,11,13-17H2,1H3
InChIKeyYMDYVWYNOBIIKK-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.26
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one

3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 55975974) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID55975974
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC Name3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCc3c(-c4ccc(F)cc4)[nH]c4ccccc34)CC2)s1
InChIInChI=1S/C27H26FN3O2S/c1-18-6-12-24(34-18)27(33)31-16-14-30(15-17-31)25(32)13-11-22-21-4-2-3-5-23(21)29-26(22)19-7-9-20(28)10-8-19/h2-10,12,29H,11,13-17H2,1H3
InChIKeyYMDYVWYNOBIIKK-UHFFFAOYSA-N
XLogP5.26
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 55975974) is 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one is Cc1ccc(C(=O)N2CCN(C(=O)CCc3c(-c4ccc(F)cc4)[nH]c4ccccc34)CC2)s1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is YMDYVWYNOBIIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-18-6-12-24(34-18)27(33)31-16-14-30(15-17-31)25(32)13-11-22-21-4-2-3-5-23(21)29-26(22)19-7-9-20(28)10-8-19/h2-10,12,29H,11,13-17H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 475.59 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55975974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).