4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine

C55H60N14O2 — CID 158837231

IUPAC4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine
SMILESCCCCN1CCN(c2ccc3nc(-c4ccc(N)c([N+](=O)[O-])c4)[nH]c3c2)CC1.CCCCN1CCN(c2ccc3nc(-c4ccc5c(c4)CC(c4ccccn4)=N5)[nH]c3c2)CC1.[C-]#[N+]c1ccccn1
InChIInChI=1S/C28H30N6.C21H26N6O2.C6H4N2/c1-2-3-12-33-13-15-34(16-14-33)22-8-10-25-27(19-22)32-28(31-25)20-7-9-23-21(17-20)18-26(30-23)24-6-4-5-11-29-24;1-2-3-8-25-9-11-26(12-10-25)16-5-7-18-19(14-16)24-21(23-18)15-4-6-17(22)20(13-15)27(28)29;1-7-6-4-2-3-5-8-6/h4-11,17,19H,2-3,12-16,18H2,1H3,(H,31,32);4-7,13-14H,2-3,8-12,22H2,1H3,(H,23,24);2-5H
InChIKeyIXUDDWXNVZEVAG-UHFFFAOYSA-N
MW949.18 g/mol
LogP10.50
Rot. Bonds12

About 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine

4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine (PubChem CID 158837231) has the molecular formula C55H60N14O2 and a molecular weight of 949.18 g/mol. Its IUPAC name is 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine.

Molecular Properties

Compound Name4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine
PubChem CID158837231
Molecular FormulaC55H60N14O2
Molecular Weight949.18 g/mol
Exact Mass948.50
IUPAC Name4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine
SMILESCCCCN1CCN(c2ccc3nc(-c4ccc(N)c([N+](=O)[O-])c4)[nH]c3c2)CC1.CCCCN1CCN(c2ccc3nc(-c4ccc5c(c4)CC(c4ccccn4)=N5)[nH]c3c2)CC1.[C-]#[N+]c1ccccn1
InChIInChI=1S/C28H30N6.C21H26N6O2.C6H4N2/c1-2-3-12-33-13-15-34(16-14-33)22-8-10-25-27(19-22)32-28(31-25)20-7-9-23-21(17-20)18-26(30-23)24-6-4-5-11-29-24;1-2-3-8-25-9-11-26(12-10-25)16-5-7-18-19(14-16)24-21(23-18)15-4-6-17(22)20(13-15)27(28)29;1-7-6-4-2-3-5-8-6/h4-11,17,19H,2-3,12-16,18H2,1H3,(H,31,32);4-7,13-14H,2-3,8-12,22H2,1H3,(H,23,24);2-5H
InChIKeyIXUDDWXNVZEVAG-UHFFFAOYSA-N
XLogP10.50
TPSA181.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.18
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine?
The IUPAC name of 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine (CID 158837231) is 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine.
What is the SMILES notation for 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine?
The canonical SMILES for 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine is CCCCN1CCN(c2ccc3nc(-c4ccc(N)c([N+](=O)[O-])c4)[nH]c3c2)CC1.CCCCN1CCN(c2ccc3nc(-c4ccc5c(c4)CC(c4ccccn4)=N5)[nH]c3c2)CC1.[C-]#[N+]c1ccccn1.
What is the InChIKey of 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine?
The InChIKey is IXUDDWXNVZEVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6.C21H26N6O2.C6H4N2/c1-2-3-12-33-13-15-34(16-14-33)22-8-10-25-27(19-22)32-28(31-25)20-7-9-23-21(17-20)18-26(30-23)24-6-4-5-11-29-24;1-2-3-8-25-9-11-26(12-10-25)16-5-7-18-19(14-16)24-21(23-18)15-4-6-17(22)20(13-15)27(28)29;1-7-6-4-2-3-5-8-6/h4-11,17,19H,2-3,12-16,18H2,1H3,(H,31,32);4-7,13-14H,2-3,8-12,22H2,1H3,(H,23,24);2-5H.
What are the key properties of 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine?
4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine has a molecular weight of 949.18 g/mol, XLogP of 10.50, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine is sourced from PubChem (CID 158837231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).