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

C38H44ClN5O5 — CID 70291192

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

2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 70291192) has the molecular formula C38H44ClN5O5 and a molecular weight of 686.25 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 70291192
• Molecular Formula: C38H44ClN5O5
• Molecular Weight: 686.25 g/mol
• Exact Mass: 685.30
• IUPAC Name: 2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1nc(Cl)c(CCNC(=O)c2cc3c(OCCC(O)NC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C38H44ClN5O5/c1-4-5-13-34-43-36(39)32(44(34)23-25-14-16-26(17-15-25)27-9-6-7-10-28(27)38(47)48)18-20-40-37(46)31-22-29-30(42-31)11-8-12-33(29)49-21-19-35(45)41-24(2)3/h6-12,14-17,22,24,35,41-42,45H,4-5,13,18-21,23H2,1-3H3,(H,40,46)(H,47,48)
• InChIKey: WXLPJJSLTNFBJG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 141.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.25
LogP ≤ 5	6.83
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-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 70291192) is 2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(CCNC(=O)c2cc3c(OCCC(O)NC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is WXLPJJSLTNFBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN5O5/c1-4-5-13-34-43-36(39)32(44(34)23-25-14-16-26(17-15-25)27-9-6-7-10-28(27)38(47)48)18-20-40-37(46)31-22-29-30(42-31)11-8-12-33(29)49-21-19-35(45)41-24(2)3/h6-12,14-17,22,24,35,41-42,45H,4-5,13,18-21,23H2,1-3H3,(H,40,46)(H,47,48).

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

2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 686.25 g/mol, XLogP of 6.83, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-4-chloro-5-[2-[[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 70291192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).