4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid

C28H29ClFNO4S2 — CID 152997774

IUPAC4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
SMILESCCC[C@H](c1ccc(C(=O)CCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12
InChIInChI=1S/C28H29ClFNO4S2/c1-3-5-20(25-11-12-26(36-25)24(32)6-4-13-37(33,34)35)27(18-7-9-19(29)10-8-18)22-16-31-28-21(22)14-17(2)15-23(28)30/h7-12,14-16,20,27,31H,3-6,13H2,1-2H3,(H,33,34,35)/t20-,27+/m1/s1
InChIKeyUXOGPIGOFOXALX-HRFSGMKKSA-N
MW562.13 g/mol
LogP7.90
Rot. Bonds11

About 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid

4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid (PubChem CID 152997774) has the molecular formula C28H29ClFNO4S2 and a molecular weight of 562.13 g/mol. Its IUPAC name is 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
PubChem CID152997774
Molecular FormulaC28H29ClFNO4S2
Molecular Weight562.13 g/mol
Exact Mass561.12
IUPAC Name4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
SMILESCCC[C@H](c1ccc(C(=O)CCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12
InChIInChI=1S/C28H29ClFNO4S2/c1-3-5-20(25-11-12-26(36-25)24(32)6-4-13-37(33,34)35)27(18-7-9-19(29)10-8-18)22-16-31-28-21(22)14-17(2)15-23(28)30/h7-12,14-16,20,27,31H,3-6,13H2,1-2H3,(H,33,34,35)/t20-,27+/m1/s1
InChIKeyUXOGPIGOFOXALX-HRFSGMKKSA-N
XLogP7.90
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.13
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid (CID 152997774) is 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid is CCC[C@H](c1ccc(C(=O)CCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12.
What is the InChIKey of 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The InChIKey is UXOGPIGOFOXALX-HRFSGMKKSA-N. The full InChI is InChI=1S/C28H29ClFNO4S2/c1-3-5-20(25-11-12-26(36-25)24(32)6-4-13-37(33,34)35)27(18-7-9-19(29)10-8-18)22-16-31-28-21(22)14-17(2)15-23(28)30/h7-12,14-16,20,27,31H,3-6,13H2,1-2H3,(H,33,34,35)/t20-,27+/m1/s1.
What are the key properties of 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid has a molecular weight of 562.13 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 152997774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).