4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid

C35H33Cl2FN4O5 — CID 126963310

IUPAC4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C35H33Cl2FN4O5/c36-24-9-5-22(6-10-24)20-42-21-40-32(23-7-12-26(38)13-8-23)34(42)31-27-14-11-25(37)19-28(27)41-33(31)35(46)47-18-4-2-1-3-17-39-29(43)15-16-30(44)45/h5-14,19,21,41H,1-4,15-18,20H2,(H,39,43)(H,44,45)
InChIKeyMEJMFPQUMDEAQP-UHFFFAOYSA-N
MW679.58 g/mol
LogP7.89
Rot. Bonds15

About 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid

4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid (PubChem CID 126963310) has the molecular formula C35H33Cl2FN4O5 and a molecular weight of 679.58 g/mol. Its IUPAC name is 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid
PubChem CID126963310
Molecular FormulaC35H33Cl2FN4O5
Molecular Weight679.58 g/mol
Exact Mass678.18
IUPAC Name4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C35H33Cl2FN4O5/c36-24-9-5-22(6-10-24)20-42-21-40-32(23-7-12-26(38)13-8-23)34(42)31-27-14-11-25(37)19-28(27)41-33(31)35(46)47-18-4-2-1-3-17-39-29(43)15-16-30(44)45/h5-14,19,21,41H,1-4,15-18,20H2,(H,39,43)(H,44,45)
InChIKeyMEJMFPQUMDEAQP-UHFFFAOYSA-N
XLogP7.89
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.58
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide
CID 25096705
6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide
CID 25097197
6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonitrile
CID 66987515
6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole
CID 141221253
ethyl 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxylate
CID 77245996
6-chloro-3-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 10469448
6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-1H-indole
CID 25105771
N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
CID 71155707
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
6-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 43352869
6-chloro-3-[3-[2-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-methyl-4-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxamide
CID 123205012
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid (CID 126963310) is 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid?
The InChIKey is MEJMFPQUMDEAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2FN4O5/c36-24-9-5-22(6-10-24)20-42-21-40-32(23-7-12-26(38)13-8-23)34(42)31-27-14-11-25(37)19-28(27)41-33(31)35(46)47-18-4-2-1-3-17-39-29(43)15-16-30(44)45/h5-14,19,21,41H,1-4,15-18,20H2,(H,39,43)(H,44,45).
What are the key properties of 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid?
4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid has a molecular weight of 679.58 g/mol, XLogP of 7.89, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carbonyl]oxyhexylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126963310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).