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

C37H41N7O4 — CID 153423683

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

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (PubChem CID 153423683) 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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
• PubChem CID: 153423683
• 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-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
• SMILES: NC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(CO)cc1
• InChI: InChI=1S/C37H41N7O4/c38-36(48)21-33(39-22-27-5-11-32-30(19-27)23-40-42-32)29-8-12-35-34(20-29)41-37(44(35)14-13-25-1-3-26(24-47)4-2-25)28-6-9-31(10-7-28)43(15-17-45)16-18-46/h1-12,19-20,23,33,39,45-47H,13-18,21-22,24H2,(H2,38,48)(H,40,42)
• InChIKey: CMOXJQIXQHBOAM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 165.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	6
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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (CID 153423683) is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is NC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(CO)cc1.

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

The InChIKey is CMOXJQIXQHBOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O4/c38-36(48)21-33(39-22-27-5-11-32-30(19-27)23-40-42-32)29-8-12-35-34(20-29)41-37(44(35)14-13-25-1-3-26(24-47)4-2-25)28-6-9-31(10-7-28)43(15-17-45)16-18-46/h1-12,19-20,23,33,39,45-47H,13-18,21-22,24H2,(H2,38,48)(H,40,42).

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

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide has a molecular weight of 647.78 g/mol, XLogP of 3.81, 16 rotatable bonds, 6 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-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 153423683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).