2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

C37H42ClN5O5 — CID 54124001

About 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54124001) has the molecular formula C37H42ClN5O5 and a molecular weight of 672.23 g/mol. Its IUPAC name is 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 54124001
• Molecular Formula: C37H42ClN5O5
• Molecular Weight: 672.23 g/mol
• Exact Mass: 671.29
• IUPAC Name: 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1nc(Cl)c(CNC(=O)c2cc3c(OC(O)CCNC(C)C)cccc3[nH]2)n1Cc1ccccc1-c1ccccc1C(=O)O
• InChI: InChI=1S/C37H42ClN5O5/c1-4-5-17-33-42-35(38)31(43(33)22-24-11-6-7-12-25(24)26-13-8-9-14-27(26)37(46)47)21-40-36(45)30-20-28-29(41-30)15-10-16-32(28)48-34(44)18-19-39-23(2)3/h6-16,20,23,34,39,41,44H,4-5,17-19,21-22H2,1-3H3,(H,40,45)(H,46,47)
• InChIKey: NPRUQAGMTOCEDY-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 141.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.23
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 54124001) is 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(CNC(=O)c2cc3c(OC(O)CCNC(C)C)cccc3[nH]2)n1Cc1ccccc1-c1ccccc1C(=O)O.

What is the InChIKey of 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is NPRUQAGMTOCEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O5/c1-4-5-17-33-42-35(38)31(43(33)22-24-11-6-7-12-25(24)26-13-8-9-14-27(26)37(46)47)21-40-36(45)30-20-28-29(41-30)15-10-16-32(28)48-34(44)18-19-39-23(2)3/h6-16,20,23,34,39,41,44H,4-5,17-19,21-22H2,1-3H3,(H,40,45)(H,46,47).

What are the key properties of 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 672.23 g/mol, XLogP of 6.79, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-butyl-4-chloro-5-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54124001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).