2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid

C29H30ClFN2O4S — CID 134265294

IUPAC2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid
SMILESCCCC(c1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12
InChIInChI=1S/C29H30ClFN2O4S/c1-3-4-23(19-5-7-21(8-6-19)29(34)32-13-14-38(35,36)37)27(20-9-11-22(30)12-10-20)25-17-33-28-24(25)15-18(2)16-26(28)31/h5-12,15-17,23,27,33H,3-4,13-14H2,1-2H3,(H,32,34)(H,35,36,37)
InChIKeyGJMUPVLHXZXWST-UHFFFAOYSA-N
MW557.09 g/mol
LogP6.60
Rot. Bonds10

About 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid

2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid (PubChem CID 134265294) has the molecular formula C29H30ClFN2O4S and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid
PubChem CID134265294
Molecular FormulaC29H30ClFN2O4S
Molecular Weight557.09 g/mol
Exact Mass556.16
IUPAC Name2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid
SMILESCCCC(c1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12
InChIInChI=1S/C29H30ClFN2O4S/c1-3-4-23(19-5-7-21(8-6-19)29(34)32-13-14-38(35,36)37)27(20-9-11-22(30)12-10-20)25-17-33-28-24(25)15-18(2)16-26(28)31/h5-12,15-17,23,27,33H,3-4,13-14H2,1-2H3,(H,32,34)(H,35,36,37)
InChIKeyGJMUPVLHXZXWST-UHFFFAOYSA-N
XLogP6.60
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937032
3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938035
3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 46240697
3-[[4-[1-(5,7-dichloro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24936519
3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46240694
3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937539
3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937661
3-[[4-[1-(4-chlorophenyl)-1-[5-(sulfanylmethyl)-1H-indol-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938155
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851003
3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938156
3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829905
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46853397

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid (CID 134265294) is 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid is CCCC(c1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12.
What is the InChIKey of 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is GJMUPVLHXZXWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O4S/c1-3-4-23(19-5-7-21(8-6-19)29(34)32-13-14-38(35,36)37)27(20-9-11-22(30)12-10-20)25-17-33-28-24(25)15-18(2)16-26(28)31/h5-12,15-17,23,27,33H,3-4,13-14H2,1-2H3,(H,32,34)(H,35,36,37).
What are the key properties of 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 557.09 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134265294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).