3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide

C₄₂H₄₃N₇O₂ — CID 155051498

About 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide

3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide (PubChem CID 155051498) has the molecular formula C₄₂H₄₃N₇O₂ and a molecular weight of 677.85 g/mol. Its IUPAC name is 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide
• PubChem CID: 155051498
• Molecular Formula: C₄₂H₄₃N₇O₂
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.35
• IUPAC Name: 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide
• SMILES: CC(O)Cc1c(-c2ccccc2)ncn1Cc1ccc2c(ccn2-c2ccc(N3CCN(c4ccc5[nH]ccc5c4)C(CCC(N)=O)C3)cc2)c1
• InChI: InChI=1S/C42H43N7O2/c1-29(50)23-40-42(31-5-3-2-4-6-31)45-28-47(40)26-30-7-15-39-33(24-30)18-20-49(39)35-10-8-34(9-11-35)46-21-22-48(37(27-46)13-16-41(43)51)36-12-14-38-32(25-36)17-19-44-38/h2-12,14-15,17-20,24-25,28-29,37,44,50H,13,16,21-23,26-27H2,1H3,(H2,43,51)
• InChIKey: KIBDEXPQQMQSDW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 108.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide?

The IUPAC name of 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide (CID 155051498) is 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide.

What is the SMILES notation for 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide?

The canonical SMILES for 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide is CC(O)Cc1c(-c2ccccc2)ncn1Cc1ccc2c(ccn2-c2ccc(N3CCN(c4ccc5[nH]ccc5c4)C(CCC(N)=O)C3)cc2)c1.

What is the InChIKey of 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide?

The InChIKey is KIBDEXPQQMQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N7O2/c1-29(50)23-40-42(31-5-3-2-4-6-31)45-28-47(40)26-30-7-15-39-33(24-30)18-20-49(39)35-10-8-34(9-11-35)46-21-22-48(37(27-46)13-16-41(43)51)36-12-14-38-32(25-36)17-19-44-38/h2-12,14-15,17-20,24-25,28-29,37,44,50H,13,16,21-23,26-27H2,1H3,(H2,43,51).

What are the key properties of 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide?

3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide has a molecular weight of 677.85 g/mol, XLogP of 6.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[5-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indol-1-yl]phenyl]-1-(1H-indol-5-yl)piperazin-2-yl]propanamide is sourced from PubChem (CID 155051498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155051498 — identifiers, structure, computed properties (public domain)

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