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

C37H42ClN5O5 — CID 57140558

IUPAC2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(C(NC=O)c2cc3c(OCCC(O)NC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C37H42ClN5O5/c1-4-5-13-32-42-36(38)35(43(32)21-24-14-16-25(17-15-24)26-9-6-7-10-27(26)37(46)47)34(39-22-44)30-20-28-29(41-30)11-8-12-31(28)48-19-18-33(45)40-23(2)3/h6-12,14-17,20,22-23,33-34,40-41,45H,4-5,13,18-19,21H2,1-3H3,(H,39,44)(H,46,47)
InChIKeyTZAXEBFUFOKOLF-UHFFFAOYSA-N
MW672.23 g/mol
LogP6.69
Rot. Bonds17

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

2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 57140558) 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-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID57140558
Molecular FormulaC37H42ClN5O5
Molecular Weight672.23 g/mol
Exact Mass671.29
IUPAC Name2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(C(NC=O)c2cc3c(OCCC(O)NC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C37H42ClN5O5/c1-4-5-13-32-42-36(38)35(43(32)21-24-14-16-25(17-15-24)26-9-6-7-10-27(26)37(46)47)34(39-22-44)30-20-28-29(41-30)11-8-12-31(28)48-19-18-33(45)40-23(2)3/h6-12,14-17,20,22-23,33-34,40-41,45H,4-5,13,18-19,21H2,1-3H3,(H,39,44)(H,46,47)
InChIKeyTZAXEBFUFOKOLF-UHFFFAOYSA-N
XLogP6.69
TPSA141.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.23
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 57140558) is 2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(C(NC=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-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is TZAXEBFUFOKOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O5/c1-4-5-13-32-42-36(38)35(43(32)21-24-14-16-25(17-15-24)26-9-6-7-10-27(26)37(46)47)34(39-22-44)30-20-28-29(41-30)11-8-12-31(28)48-19-18-33(45)40-23(2)3/h6-12,14-17,20,22-23,33-34,40-41,45H,4-5,13,18-19,21H2,1-3H3,(H,39,44)(H,46,47).
What are the key properties of 2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-4-chloro-5-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 672.23 g/mol, XLogP of 6.69, 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-[formamido-[4-[3-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indol-2-yl]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 57140558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).