methyl 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]benzoate

C38H44ClN5O5 — CID 14697225

IUPACmethyl 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]benzoate
SMILESCCCCc1nc(Cl)c(CNC(=O)c2cc3c(OCC(O)CNC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C38H44ClN5O5/c1-5-6-14-35-43-36(39)33(44(35)22-25-15-17-26(18-16-25)28-10-7-8-11-29(28)38(47)48-4)21-41-37(46)32-19-30-31(42-32)12-9-13-34(30)49-23-27(45)20-40-24(2)3/h7-13,15-19,24,27,40,42,45H,5-6,14,20-23H2,1-4H3,(H,41,46)
InChIKeyZIJZTMGJRUUEBO-UHFFFAOYSA-N
MW686.25 g/mol
LogP6.53
Rot. Bonds16

About methyl 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]benzoate

methyl 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]benzoate (PubChem CID 14697225) has the molecular formula C38H44ClN5O5 and a molecular weight of 686.25 g/mol. Its IUPAC name is methyl 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]benzoate.

Molecular Properties

Compound Namemethyl 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]benzoate
PubChem CID14697225
Molecular FormulaC38H44ClN5O5
Molecular Weight686.25 g/mol
Exact Mass685.30
IUPAC Namemethyl 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]benzoate
SMILESCCCCc1nc(Cl)c(CNC(=O)c2cc3c(OCC(O)CNC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C38H44ClN5O5/c1-5-6-14-35-43-36(39)33(44(35)22-25-15-17-26(18-16-25)28-10-7-8-11-29(28)38(47)48-4)21-41-37(46)32-19-30-31(42-32)12-9-13-34(30)49-23-27(45)20-40-24(2)3/h7-13,15-19,24,27,40,42,45H,5-6,14,20-23H2,1-4H3,(H,41,46)
InChIKeyZIJZTMGJRUUEBO-UHFFFAOYSA-N
XLogP6.53
TPSA130.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.25
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]benzoate?
The IUPAC name of methyl 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]benzoate (CID 14697225) is methyl 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]benzoate.
What is the SMILES notation for methyl 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]benzoate?
The canonical SMILES for methyl 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]benzoate is CCCCc1nc(Cl)c(CNC(=O)c2cc3c(OCC(O)CNC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 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]benzoate?
The InChIKey is ZIJZTMGJRUUEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN5O5/c1-5-6-14-35-43-36(39)33(44(35)22-25-15-17-26(18-16-25)28-10-7-8-11-29(28)38(47)48-4)21-41-37(46)32-19-30-31(42-32)12-9-13-34(30)49-23-27(45)20-40-24(2)3/h7-13,15-19,24,27,40,42,45H,5-6,14,20-23H2,1-4H3,(H,41,46).
What are the key properties of methyl 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]benzoate?
methyl 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]benzoate has a molecular weight of 686.25 g/mol, XLogP of 6.53, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]benzoate is sourced from PubChem (CID 14697225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).