(3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid

C30H24ClF3N2O6 — CID 175908834

About (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid

(3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid (PubChem CID 175908834) has the molecular formula C30H24ClF3N2O6 and a molecular weight of 600.98 g/mol. Its IUPAC name is (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid
• PubChem CID: 175908834
• Molecular Formula: C30H24ClF3N2O6
• Molecular Weight: 600.98 g/mol
• Exact Mass: 600.13
• IUPAC Name: (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid
• SMILES: COc1cc(N[C@H](C(=O)n2ccc3cc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(O[C@@H]2C=C(C(=O)O)C2)c1
• InChI: InChI=1S/C30H24ClF3N2O6/c1-40-21-12-20(13-23(14-21)42-22-9-18(10-22)29(38)39)35-27(16-3-5-19(31)6-4-16)28(37)36-8-7-17-11-26(41-2)24(15-25(17)36)30(32,33)34/h3-9,11-15,22,27,35H,10H2,1-2H3,(H,38,39)/t22-,27+/m1/s1
• InChIKey: YIBRGHSTTLKQFP-AMGIVPHBSA-N
• XLogP: 6.99
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.98
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid?

The IUPAC name of (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid (CID 175908834) is (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid?

The canonical SMILES for (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid is COc1cc(N[C@H](C(=O)n2ccc3cc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(O[C@@H]2C=C(C(=O)O)C2)c1.

What is the InChIKey of (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid?

The InChIKey is YIBRGHSTTLKQFP-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H24ClF3N2O6/c1-40-21-12-20(13-23(14-21)42-22-9-18(10-22)29(38)39)35-27(16-3-5-19(31)6-4-16)28(37)36-8-7-17-11-26(41-2)24(15-25(17)36)30(32,33)34/h3-9,11-15,22,27,35H,10H2,1-2H3,(H,38,39)/t22-,27+/m1/s1.

What are the key properties of (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid?

(3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid has a molecular weight of 600.98 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[(1S)-1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutene-1-carboxylic acid is sourced from PubChem (CID 175908834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).