5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide

C45H41Cl3N8O4 — CID 146251405

IUPAC5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2n1CCN1CCCC1)c1cc2cc(Cl)c(Cc3ccc4c(c3)nc(NC(=O)c3cc5cc(Cl)ccc5o3)n4CCN3CCCC3)cc2o1
InChIInChI=1S/C45H41Cl3N8O4/c46-31-7-10-38-29(21-31)24-40(59-38)42(57)51-44-49-34-20-27(5-8-36(34)55(44)17-15-53-11-1-2-12-53)19-28-23-39-30(22-33(28)48)25-41(60-39)43(58)52-45-50-35-26-32(47)6-9-37(35)56(45)18-16-54-13-3-4-14-54/h5-10,20-26H,1-4,11-19H2,(H,49,51,57)(H,50,52,58)
InChIKeyUUOBQRPYAYGROL-UHFFFAOYSA-N
MW864.23 g/mol
LogP10.13
Rot. Bonds12

About 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide

5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 146251405) has the molecular formula C45H41Cl3N8O4 and a molecular weight of 864.23 g/mol. Its IUPAC name is 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide
PubChem CID146251405
Molecular FormulaC45H41Cl3N8O4
Molecular Weight864.23 g/mol
Exact Mass862.23
IUPAC Name5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2n1CCN1CCCC1)c1cc2cc(Cl)c(Cc3ccc4c(c3)nc(NC(=O)c3cc5cc(Cl)ccc5o3)n4CCN3CCCC3)cc2o1
InChIInChI=1S/C45H41Cl3N8O4/c46-31-7-10-38-29(21-31)24-40(59-38)42(57)51-44-49-34-20-27(5-8-36(34)55(44)17-15-53-11-1-2-12-53)19-28-23-39-30(22-33(28)48)25-41(60-39)43(58)52-45-50-35-26-32(47)6-9-37(35)56(45)18-16-54-13-3-4-14-54/h5-10,20-26H,1-4,11-19H2,(H,49,51,57)(H,50,52,58)
InChIKeyUUOBQRPYAYGROL-UHFFFAOYSA-N
XLogP10.13
TPSA126.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.23
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide (CID 146251405) is 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide is O=C(Nc1nc2cc(Cl)ccc2n1CCN1CCCC1)c1cc2cc(Cl)c(Cc3ccc4c(c3)nc(NC(=O)c3cc5cc(Cl)ccc5o3)n4CCN3CCCC3)cc2o1.
What is the InChIKey of 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is UUOBQRPYAYGROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41Cl3N8O4/c46-31-7-10-38-29(21-31)24-40(59-38)42(57)51-44-49-34-20-27(5-8-36(34)55(44)17-15-53-11-1-2-12-53)19-28-23-39-30(22-33(28)48)25-41(60-39)43(58)52-45-50-35-26-32(47)6-9-37(35)56(45)18-16-54-13-3-4-14-54/h5-10,20-26H,1-4,11-19H2,(H,49,51,57)(H,50,52,58).
What are the key properties of 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide?
5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 864.23 g/mol, XLogP of 10.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]methyl]-N-[5-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 146251405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).