4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid

C31H31ClF4N2O6 — CID 138553174

About 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid

4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 138553174) has the molecular formula C31H31ClF4N2O6 and a molecular weight of 639.04 g/mol. Its IUPAC name is 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid
• PubChem CID: 138553174
• Molecular Formula: C31H31ClF4N2O6
• Molecular Weight: 639.04 g/mol
• Exact Mass: 638.18
• IUPAC Name: 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(NC(C(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)[C@@H](C)c2ccc(Cl)cc2F)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C31H31ClF4N2O6/c1-17(23-7-6-19(32)12-25(23)33)29(37-20-13-21(42-2)15-22(14-20)44-10-4-5-28(39)40)30(41)38-9-8-18-11-27(43-3)24(16-26(18)38)31(34,35)36/h6-7,11-17,29,37H,4-5,8-10H2,1-3H3,(H,39,40)/t17-,29?/m0/s1
• InChIKey: BSMWTHLLOFMGBO-PLKGVSPESA-N
• XLogP: 6.93
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.04
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid (CID 138553174) is 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid is COc1cc(NC(C(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)[C@@H](C)c2ccc(Cl)cc2F)cc(OCCCC(=O)O)c1.

What is the InChIKey of 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid?

The InChIKey is BSMWTHLLOFMGBO-PLKGVSPESA-N. The full InChI is InChI=1S/C31H31ClF4N2O6/c1-17(23-7-6-19(32)12-25(23)33)29(37-20-13-21(42-2)15-22(14-20)44-10-4-5-28(39)40)30(41)38-9-8-18-11-27(43-3)24(16-26(18)38)31(34,35)36/h6-7,11-17,29,37H,4-5,8-10H2,1-3H3,(H,39,40)/t17-,29?/m0/s1.

What are the key properties of 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid?

4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 639.04 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(3S)-3-(4-chloro-2-fluorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 138553174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).