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

C27H31N5O3 — CID 154688950

IUPAC1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1OC
InChIInChI=1S/C27H31N5O3/c1-16-24(17(2)33)25(18-6-9-22(34-4)23(14-18)35-5)26(28-16)27-29-20-8-7-19(15-21(20)30-27)32-12-10-31(3)11-13-32/h6-9,14-15,28H,10-13H2,1-5H3,(H,29,30)
InChIKeyMSDQTGAYROBTIQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.51
Rot. Bonds6

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

1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154688950) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154688950
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1OC
InChIInChI=1S/C27H31N5O3/c1-16-24(17(2)33)25(18-6-9-22(34-4)23(14-18)35-5)26(28-16)27-29-20-8-7-19(15-21(20)30-27)32-12-10-31(3)11-13-32/h6-9,14-15,28H,10-13H2,1-5H3,(H,29,30)
InChIKeyMSDQTGAYROBTIQ-UHFFFAOYSA-N
XLogP4.51
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688968
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone
CID 154688882
1-[4-(3-fluorophenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688883
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone
CID 154688989
N-[3-[4-acetyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]acetamide
CID 154688973
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid
CID 162531087
2-hydroxy-3-methoxy-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)benzoic acid
CID 162530946
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
1-[4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-7H-purin-8-yl]-1H-pyrrol-3-yl]ethanone
CID 156784656
2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10627102
formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline
CID 145089484

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone (CID 154688950) is 1-[4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is COc1ccc(-c2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)[nH]c(C)c2C(C)=O)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is MSDQTGAYROBTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-16-24(17(2)33)25(18-6-9-22(34-4)23(14-18)35-5)26(28-16)27-29-20-8-7-19(15-21(20)30-27)32-12-10-31(3)11-13-32/h6-9,14-15,28H,10-13H2,1-5H3,(H,29,30).
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 473.58 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).