ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone

C29H41N5O — CID 154689075

IUPACethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone
SMILESCC.CC.CC(=O)c1c(C)[nH]c(C2Nc3ccc(N4CCN(C)CC4)cc3N2)c1-c1ccccc1
InChIInChI=1S/C25H29N5O.2C2H6/c1-16-22(17(2)31)23(18-7-5-4-6-8-18)24(26-16)25-27-20-10-9-19(15-21(20)28-25)30-13-11-29(3)12-14-30;2*1-2/h4-10,15,25-28H,11-14H2,1-3H3;2*1-2H3
InChIKeyWGUXGBRHTRNWSE-UHFFFAOYSA-N
MW475.68 g/mol
LogP6.53
Rot. Bonds4

About ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone

ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone (PubChem CID 154689075) has the molecular formula C29H41N5O and a molecular weight of 475.68 g/mol. Its IUPAC name is ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone
PubChem CID154689075
Molecular FormulaC29H41N5O
Molecular Weight475.68 g/mol
Exact Mass475.33
IUPAC Nameethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone
SMILESCC.CC.CC(=O)c1c(C)[nH]c(C2Nc3ccc(N4CCN(C)CC4)cc3N2)c1-c1ccccc1
InChIInChI=1S/C25H29N5O.2C2H6/c1-16-22(17(2)31)23(18-7-5-4-6-8-18)24(26-16)25-27-20-10-9-19(15-21(20)28-25)30-13-11-29(3)12-14-30;2*1-2/h4-10,15,25-28H,11-14H2,1-3H3;2*1-2H3
InChIKeyWGUXGBRHTRNWSE-UHFFFAOYSA-N
XLogP6.53
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone
CID 154689076
1-[2-methyl-4-(3-methylphenyl)-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688968
2-(4-methylphenyl)-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazole
CID 71171325
1-[4-(3-fluorophenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688883
N-[3-[4-acetyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]acetamide
CID 154688973
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]ethanone
CID 154688989
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-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688950
4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid
CID 177246360
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone (CID 154689075) is ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone is CC.CC.CC(=O)c1c(C)[nH]c(C2Nc3ccc(N4CCN(C)CC4)cc3N2)c1-c1ccccc1.
What is the InChIKey of ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is WGUXGBRHTRNWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O.2C2H6/c1-16-22(17(2)31)23(18-7-5-4-6-8-18)24(26-16)25-27-20-10-9-19(15-21(20)28-25)30-13-11-29(3)12-14-30;2*1-2/h4-10,15,25-28H,11-14H2,1-3H3;2*1-2H3.
What are the key properties of ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone?
ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 475.68 g/mol, XLogP of 6.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-methyl-5-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-4-phenyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154689075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).