1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

C27H31N5O2 — CID 154689073

IUPAC1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1
InChIInChI=1S/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)
InChIKeyDVPGRHCKXXGPSR-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.89
Rot. Bonds6

About 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone

1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154689073) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154689073
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1
InChIInChI=1S/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30)
InChIKeyDVPGRHCKXXGPSR-UHFFFAOYSA-N
XLogP4.89
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone 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 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (CID 154689073) is 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is CCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1.
What is the InChIKey of 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is DVPGRHCKXXGPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-34-21-9-6-19(7-10-21)25-24(18(3)33)17(2)28-26(25)27-29-22-11-8-20(16-23(22)30-27)32-14-12-31(4)13-15-32/h6-11,16,28H,5,12-15H2,1-4H3,(H,29,30).
What are the key properties of 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 457.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154689073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).