2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole

C27H25N5O2 — CID 161227542

IUPAC2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole
SMILESCN1CCN(c2ccc3c(c2)N=C(c2ccc4nc(-c5ccc6c(c5)OCO6)[nH]c4c2)C3)CC1
InChIInChI=1S/C27H25N5O2/c1-31-8-10-32(11-9-31)20-5-2-17-12-22(28-23(17)15-20)18-3-6-21-24(13-18)30-27(29-21)19-4-7-25-26(14-19)34-16-33-25/h2-7,13-15H,8-12,16H2,1H3,(H,29,30)
InChIKeyUYIACHWRXLVUFB-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.39
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole

2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole (PubChem CID 161227542) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole
PubChem CID161227542
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole
SMILESCN1CCN(c2ccc3c(c2)N=C(c2ccc4nc(-c5ccc6c(c5)OCO6)[nH]c4c2)C3)CC1
InChIInChI=1S/C27H25N5O2/c1-31-8-10-32(11-9-31)20-5-2-17-12-22(28-23(17)15-20)18-3-6-21-24(13-18)30-27(29-21)19-4-7-25-26(14-19)34-16-33-25/h2-7,13-15H,8-12,16H2,1H3,(H,29,30)
InChIKeyUYIACHWRXLVUFB-UHFFFAOYSA-N
XLogP4.39
TPSA65.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
2-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 165426258
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 59161404
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole
CID 159401403
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10627102

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole (CID 161227542) is 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole is CN1CCN(c2ccc3c(c2)N=C(c2ccc4nc(-c5ccc6c(c5)OCO6)[nH]c4c2)C3)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole?
The InChIKey is UYIACHWRXLVUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-31-8-10-32(11-9-31)20-5-2-17-12-22(28-23(17)15-20)18-3-6-21-24(13-18)30-27(29-21)19-4-7-25-26(14-19)34-16-33-25/h2-7,13-15H,8-12,16H2,1H3,(H,29,30).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole?
2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole has a molecular weight of 451.53 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 161227542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).