1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C40H39N3O2S — CID 123308138

About 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 123308138) has the molecular formula C40H39N3O2S and a molecular weight of 625.84 g/mol. Its IUPAC name is 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
• PubChem CID: 123308138
• Molecular Formula: C40H39N3O2S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.28
• IUPAC Name: 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
• SMILES: CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)O)c3C)[nH]2)c2cccc3ccccc23)c1C
• InChI: InChI=1S/C40H39N3O2S/c1-21-35(25(5)44)23(3)41-39(21)37(30-16-11-14-27-12-7-9-15-29(27)30)31-18-19-32(43-31)38(34-20-28-13-8-10-17-33(28)46-34)40-22(2)36(26(6)45)24(4)42-40/h7-20,26,37-38,41-43,45H,1-6H3
• InChIKey: BFXWMAXMXLUWBF-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 84.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 123308138) is 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(c2ccc(C(c3cc4ccccc4s3)c3[nH]c(C)c(C(C)O)c3C)[nH]2)c2cccc3ccccc23)c1C.

What is the InChIKey of 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?

The InChIKey is BFXWMAXMXLUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O2S/c1-21-35(25(5)44)23(3)41-39(21)37(30-16-11-14-27-12-7-9-15-29(27)30)31-18-19-32(43-31)38(34-20-28-13-8-10-17-33(28)46-34)40-22(2)36(26(6)45)24(4)42-40/h7-20,26,37-38,41-43,45H,1-6H3.

What are the key properties of 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?

1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 625.84 g/mol, XLogP of 9.89, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[1-benzothiophen-2-yl-[4-(1-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 123308138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).