2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid

C27H28ClFN2O4S2 — CID 134265296

IUPAC2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12
InChIInChI=1S/C27H28ClFN2O4S2/c1-3-4-19(23-9-10-24(36-23)27(32)30-11-12-37(33,34)35)25(17-5-7-18(28)8-6-17)21-15-31-26-20(21)13-16(2)14-22(26)29/h5-10,13-15,19,25,31H,3-4,11-12H2,1-2H3,(H,30,32)(H,33,34,35)/t19-,25+/m1/s1
InChIKeyXNKPVKUYHHGRHT-CLOONOSVSA-N
MW563.12 g/mol
LogP6.66
Rot. Bonds10

About 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid

2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 134265296) has the molecular formula C27H28ClFN2O4S2 and a molecular weight of 563.12 g/mol. Its IUPAC name is 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid
PubChem CID134265296
Molecular FormulaC27H28ClFN2O4S2
Molecular Weight563.12 g/mol
Exact Mass562.12
IUPAC Name2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12
InChIInChI=1S/C27H28ClFN2O4S2/c1-3-4-19(23-9-10-24(36-23)27(32)30-11-12-37(33,34)35)25(17-5-7-18(28)8-6-17)21-15-31-26-20(21)13-16(2)14-22(26)29/h5-10,13-15,19,25,31H,3-4,11-12H2,1-2H3,(H,30,32)(H,33,34,35)/t19-,25+/m1/s1
InChIKeyXNKPVKUYHHGRHT-CLOONOSVSA-N
XLogP6.66
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid (CID 134265296) is 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid is CCC[C@H](c1ccc(C(=O)NCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12.
What is the InChIKey of 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid?
The InChIKey is XNKPVKUYHHGRHT-CLOONOSVSA-N. The full InChI is InChI=1S/C27H28ClFN2O4S2/c1-3-4-19(23-9-10-24(36-23)27(32)30-11-12-37(33,34)35)25(17-5-7-18(28)8-6-17)21-15-31-26-20(21)13-16(2)14-22(26)29/h5-10,13-15,19,25,31H,3-4,11-12H2,1-2H3,(H,30,32)(H,33,34,35)/t19-,25+/m1/s1.
What are the key properties of 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid?
2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 563.12 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophene-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134265296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).