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

C29H30N4O3 — CID 500959

IUPAC[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone
SMILESCc1c(C(=O)c2nc3ccccc3n2C(C)C)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C29H30N4O3/c1-19(2)33-23-11-5-4-10-22(23)32-29(33)27(34)28-20(3)26-24(12-6-13-25(26)36-28)35-16-8-15-31-18-21-9-7-14-30-17-21/h4-7,9-14,17,19,31H,8,15-16,18H2,1-3H3
InChIKeyNLFGVTSEQYLZGU-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.86
Rot. Bonds10

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

[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone (PubChem CID 500959) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone
PubChem CID500959
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone
SMILESCc1c(C(=O)c2nc3ccccc3n2C(C)C)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C29H30N4O3/c1-19(2)33-23-11-5-4-10-22(23)32-29(33)27(34)28-20(3)26-24(12-6-13-25(26)36-28)35-16-8-15-31-18-21-9-7-14-30-17-21/h4-7,9-14,17,19,31H,8,15-16,18H2,1-3H3
InChIKeyNLFGVTSEQYLZGU-UHFFFAOYSA-N
XLogP5.86
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-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 [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone?
The IUPAC name of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone (CID 500959) is [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone.
What is the SMILES notation for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone?
The canonical SMILES for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone is Cc1c(C(=O)c2nc3ccccc3n2C(C)C)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone?
The InChIKey is NLFGVTSEQYLZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19(2)33-23-11-5-4-10-22(23)32-29(33)27(34)28-20(3)26-24(12-6-13-25(26)36-28)35-16-8-15-31-18-21-9-7-14-30-17-21/h4-7,9-14,17,19,31H,8,15-16,18H2,1-3H3.
What are the key properties of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone?
[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone has a molecular weight of 482.58 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-propan-2-ylbenzimidazol-2-yl)methanone is sourced from PubChem (CID 500959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).