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

C37H42ClN5O5 — CID 14697226

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

2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 14697226) has the molecular formula C37H42ClN5O5 and a molecular weight of 672.23 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 14697226
• Molecular Formula: C37H42ClN5O5
• Molecular Weight: 672.23 g/mol
• Exact Mass: 671.29
• IUPAC Name: 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-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(OCC(O)CNC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C37H42ClN5O5/c1-4-5-13-34-42-35(38)32(43(34)21-24-14-16-25(17-15-24)27-9-6-7-10-28(27)37(46)47)20-40-36(45)31-18-29-30(41-31)11-8-12-33(29)48-22-26(44)19-39-23(2)3/h6-12,14-18,23,26,39,41,44H,4-5,13,19-22H2,1-3H3,(H,40,45)(H,46,47)
• InChIKey: JCGJGFPOOLXXSQ-UHFFFAOYSA-N
• XLogP: 6.44
• 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	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 14697226) is 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-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-[4-[[2-butyl-4-chloro-5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-[[[4-[2-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(OCC(O)CNC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

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

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

2-[4-[[2-butyl-4-chloro-5-[[[4-[2-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 6.44, 16 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-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 14697226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).