3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

C37H41N7O4 — CID 131987022

About 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (PubChem CID 131987022) has the molecular formula C37H41N7O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.

Molecular Properties

• Compound Name: 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
• PubChem CID: 131987022
• Molecular Formula: C37H41N7O4
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.32
• IUPAC Name: 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
• SMILES: COc1ccc(CCn2c(-c3ccc(N(CCO)CCO)cc3)nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc32)cc1
• InChI: InChI=1S/C37H41N7O4/c1-48-31-10-2-25(3-11-31)14-15-44-35-13-7-28(33(22-36(38)47)39-23-26-4-12-32-29(20-26)24-40-42-32)21-34(35)41-37(44)27-5-8-30(9-6-27)43(16-18-45)17-19-46/h2-13,20-21,24,33,39,45-46H,14-19,22-23H2,1H3,(H2,38,47)(H,40,42)
• InChIKey: ZMFHWGJVJDTTMY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 154.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?

The IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (CID 131987022) is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.

What is the SMILES notation for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?

The canonical SMILES for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is COc1ccc(CCn2c(-c3ccc(N(CCO)CCO)cc3)nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc32)cc1.

What is the InChIKey of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?

The InChIKey is ZMFHWGJVJDTTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O4/c1-48-31-10-2-25(3-11-31)14-15-44-35-13-7-28(33(22-36(38)47)39-23-26-4-12-32-29(20-26)24-40-42-32)21-34(35)41-37(44)27-5-8-30(9-6-27)43(16-18-45)17-19-46/h2-13,20-21,24,33,39,45-46H,14-19,22-23H2,1H3,(H2,38,47)(H,40,42).

What are the key properties of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide has a molecular weight of 647.78 g/mol, XLogP of 4.33, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 131987022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).