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

C30H28ClF3N2O7 — CID 150144185

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

cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 150144185) has the molecular formula C30H28ClF3N2O7 and a molecular weight of 621.01 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 150144185
• Molecular Formula: C30H28ClF3N2O7
• Molecular Weight: 621.01 g/mol
• Exact Mass: 620.15
• IUPAC Name: cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
• InChI: InChI=1S/C30H28ClF3N2O7/c1-40-21-11-19(12-22(13-21)42-15-17-9-24(17)29(38)39)35-27(23-6-4-18(31)10-26(23)41-2)28(37)36-8-7-16-3-5-20(14-25(16)36)43-30(32,33)34/h3-6,10-14,17,24,27,35H,7-9,15H2,1-2H3,(H,38,39)/t17-,24+,27?/m1/s1
• InChIKey: FDXBEYQGZAIRMQ-LLUVEBJQSA-N
• XLogP: 6.10
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.01
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid (CID 150144185) is cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-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-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid is COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)cc(OC[C@H]2C[C@@H]2C(=O)O)c1.

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

The InChIKey is FDXBEYQGZAIRMQ-LLUVEBJQSA-N. The full InChI is InChI=1S/C30H28ClF3N2O7/c1-40-21-11-19(12-22(13-21)42-15-17-9-24(17)29(38)39)35-27(23-6-4-18(31)10-26(23)41-2)28(37)36-8-7-16-3-5-20(14-25(16)36)43-30(32,33)34/h3-6,10-14,17,24,27,35H,7-9,15H2,1-2H3,(H,38,39)/t17-,24+,27?/m1/s1.

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

cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 621.01 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150144185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).