cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid

C29H26ClF3N2O6 — CID 162370707

About cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 162370707) has the molecular formula C29H26ClF3N2O6 and a molecular weight of 590.98 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 162370707
• Molecular Formula: C29H26ClF3N2O6
• Molecular Weight: 590.98 g/mol
• Exact Mass: 590.14
• IUPAC Name: cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc(N[C@H](C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@@H]2C[C@H]2C(=O)O)c1
• InChI: InChI=1S/C29H26ClF3N2O6/c1-39-22-11-20(12-23(13-22)40-15-18-10-24(18)28(37)38)34-26(17-2-5-19(30)6-3-17)27(36)35-9-8-16-4-7-21(14-25(16)35)41-29(31,32)33/h2-7,11-14,18,24,26,34H,8-10,15H2,1H3,(H,37,38)/t18-,24+,26-/m0/s1
• InChIKey: DPLSNZRPHADTGY-FODJJAHYSA-N
• XLogP: 6.09
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.98
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid (CID 162370707) is cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid is COc1cc(N[C@H](C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@@H]2C[C@H]2C(=O)O)c1.

What is the InChIKey of cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is DPLSNZRPHADTGY-FODJJAHYSA-N. The full InChI is InChI=1S/C29H26ClF3N2O6/c1-39-22-11-20(12-23(13-22)40-15-18-10-24(18)28(37)38)34-26(17-2-5-19(30)6-3-17)27(36)35-9-8-16-4-7-21(14-25(16)35)41-29(31,32)33/h2-7,11-14,18,24,26,34H,8-10,15H2,1H3,(H,37,38)/t18-,24+,26-/m0/s1.

What are the key properties of cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?

cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 590.98 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162370707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).