N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide

C78H58Cl3N19O4 — CID 158728443

IUPACN-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(-c2ccccc2)nc2ccccc21)Nc1ccc(Cl)nc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ccc(Cl)nc1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1Cl
InChIInChI=1S/C20H14ClN5O.C20H15ClN4O.C20H15N5O.C18H14ClN5O/c1-22-15-9-8-13(11-14(15)21)24-19(27)12-26-18-7-3-2-5-16(18)25-20(26)17-6-4-10-23-17;21-18-11-10-15(12-22-18)23-19(26)13-25-17-9-5-4-8-16(17)24-20(25)14-6-2-1-3-7-14;1-21-14-8-10-15(11-9-14)23-19(26)13-25-18-7-3-2-5-16(18)24-20(25)17-6-4-12-22-17;19-16-8-7-12(10-21-16)22-17(25)11-24-15-6-2-1-4-13(15)23-18(24)14-5-3-9-20-14/h2-3,5-11H,4,12H2,(H,24,27);1-12H,13H2,(H,23,26);2-3,5-12H,4,13H2,(H,23,26);1-2,4-10H,3,11H2,(H,22,25)
InChIKeyIKUMATHGTOOMMR-UHFFFAOYSA-N
MW1431.81 g/mol
LogP16.66
Rot. Bonds16

About N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide

N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide (PubChem CID 158728443) has the molecular formula C78H58Cl3N19O4 and a molecular weight of 1431.81 g/mol. Its IUPAC name is N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide
PubChem CID158728443
Molecular FormulaC78H58Cl3N19O4
Molecular Weight1431.81 g/mol
Exact Mass1429.40
IUPAC NameN-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(-c2ccccc2)nc2ccccc21)Nc1ccc(Cl)nc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ccc(Cl)nc1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1Cl
InChIInChI=1S/C20H14ClN5O.C20H15ClN4O.C20H15N5O.C18H14ClN5O/c1-22-15-9-8-13(11-14(15)21)24-19(27)12-26-18-7-3-2-5-16(18)25-20(26)17-6-4-10-23-17;21-18-11-10-15(12-22-18)23-19(26)13-25-17-9-5-4-8-16(17)24-20(25)14-6-2-1-3-7-14;1-21-14-8-10-15(11-9-14)23-19(26)13-25-18-7-3-2-5-16(18)24-20(25)17-6-4-12-22-17;19-16-8-7-12(10-21-16)22-17(25)11-24-15-6-2-1-4-13(15)23-18(24)14-5-3-9-20-14/h2-3,5-11H,4,12H2,(H,24,27);1-12H,13H2,(H,23,26);2-3,5-12H,4,13H2,(H,23,26);1-2,4-10H,3,11H2,(H,22,25)
InChIKeyIKUMATHGTOOMMR-UHFFFAOYSA-N
XLogP16.66
TPSA259.26 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001431.81
LogP ≤ 516.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide (CID 158728443) is N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide is O=C(Cn1c(-c2ccccc2)nc2ccccc21)Nc1ccc(Cl)nc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ccc(Cl)nc1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide?
The InChIKey is IKUMATHGTOOMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O.C20H15ClN4O.C20H15N5O.C18H14ClN5O/c1-22-15-9-8-13(11-14(15)21)24-19(27)12-26-18-7-3-2-5-16(18)25-20(26)17-6-4-10-23-17;21-18-11-10-15(12-22-18)23-19(26)13-25-17-9-5-4-8-16(17)24-20(25)14-6-2-1-3-7-14;1-21-14-8-10-15(11-9-14)23-19(26)13-25-18-7-3-2-5-16(18)24-20(25)17-6-4-12-22-17;19-16-8-7-12(10-21-16)22-17(25)11-24-15-6-2-1-4-13(15)23-18(24)14-5-3-9-20-14/h2-3,5-11H,4,12H2,(H,24,27);1-12H,13H2,(H,23,26);2-3,5-12H,4,13H2,(H,23,26);1-2,4-10H,3,11H2,(H,22,25).
What are the key properties of N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide?
N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide has a molecular weight of 1431.81 g/mol, XLogP of 16.66, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-(2-phenylbenzimidazol-1-yl)acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 158728443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).