(1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone

C27H26N4O3 — CID 500958

IUPAC(1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)c2nc3ccccc3n2C)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C27H26N4O3/c1-18-24-22(33-15-7-14-29-17-19-8-6-13-28-16-19)11-5-12-23(24)34-26(18)25(32)27-30-20-9-3-4-10-21(20)31(27)2/h3-6,8-13,16,29H,7,14-15,17H2,1-2H3
InChIKeyAGYRRMIVRBZOOM-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.81
Rot. Bonds9

About (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone

(1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone (PubChem CID 500958) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone
PubChem CID500958
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)c2nc3ccccc3n2C)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C27H26N4O3/c1-18-24-22(33-15-7-14-29-17-19-8-6-13-28-16-19)11-5-12-23(24)34-26(18)25(32)27-30-20-9-3-4-10-21(20)31(27)2/h3-6,8-13,16,29H,7,14-15,17H2,1-2H3
InChIKeyAGYRRMIVRBZOOM-UHFFFAOYSA-N
XLogP4.81
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone?
The IUPAC name of (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone (CID 500958) is (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone?
The canonical SMILES for (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone is Cc1c(C(=O)c2nc3ccccc3n2C)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone?
The InChIKey is AGYRRMIVRBZOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-24-22(33-15-7-14-29-17-19-8-6-13-28-16-19)11-5-12-23(24)34-26(18)25(32)27-30-20-9-3-4-10-21(20)31(27)2/h3-6,8-13,16,29H,7,14-15,17H2,1-2H3.
What are the key properties of (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone?
(1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone has a molecular weight of 454.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 500958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).