1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C36H34FN3O2S — CID 71678876

IUPAC1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C36H34FN3O2S/c1-18-31(22(5)41)20(3)38-35(18)33(24-11-13-26(37)14-12-24)27-15-16-28(40-27)34(30-17-25-9-7-8-10-29(25)43-30)36-19(2)32(23(6)42)21(4)39-36/h7-17,33-34,38-40H,1-6H3
InChIKeyFNMVHTJSBITNBW-UHFFFAOYSA-N
MW591.75 g/mol
LogP9.02
Rot. Bonds8

About 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 71678876) has the molecular formula C36H34FN3O2S and a molecular weight of 591.75 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID71678876
Molecular FormulaC36H34FN3O2S
Molecular Weight591.75 g/mol
Exact Mass591.24
IUPAC Name1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C
InChIInChI=1S/C36H34FN3O2S/c1-18-31(22(5)41)20(3)38-35(18)33(24-11-13-26(37)14-12-24)27-15-16-28(40-27)34(30-17-25-9-7-8-10-29(25)43-30)36-19(2)32(23(6)42)21(4)39-36/h7-17,33-34,38-40H,1-6H3
InChIKeyFNMVHTJSBITNBW-UHFFFAOYSA-N
XLogP9.02
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 59.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 71678876) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)=O)c3C)[nH]2)c1C.
What is the InChIKey of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is FNMVHTJSBITNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3O2S/c1-18-31(22(5)41)20(3)38-35(18)33(24-11-13-26(37)14-12-24)27-15-16-28(40-27)34(30-17-25-9-7-8-10-29(25)43-30)36-19(2)32(23(6)42)21(4)39-36/h7-17,33-34,38-40H,1-6H3.
What are the key properties of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 591.75 g/mol, XLogP of 9.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzothiophen-2-yl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 71678876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).