4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H36ClFN2O6 — CID 123216188

About 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123216188) has the molecular formula C31H36ClFN2O6 and a molecular weight of 587.09 g/mol. Its IUPAC name is 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 123216188
• Molecular Formula: C31H36ClFN2O6
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.22
• IUPAC Name: 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@H]2CCc3c2ccc(Cl)c3F)ccc1OCCn1c(O)ccc1O
• InChI: InChI=1S/C31H36ClFN2O6/c1-40-27-16-20(4-11-26(27)41-15-14-35-28(36)12-13-29(35)37)18-34(17-19-2-5-21(6-3-19)31(38)39)25-10-8-23-22(25)7-9-24(32)30(23)33/h4,7,9,11-13,16,19,21,25,36-37H,2-3,5-6,8,10,14-15,17-18H2,1H3,(H,38,39)/t19?,21?,25-/m0/s1
• InChIKey: XQYWAMAWSYXMJB-AJPKXHFHSA-N
• XLogP: 6.16
• TPSA: 104.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123216188) is 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@H]2CCc3c2ccc(Cl)c3F)ccc1OCCn1c(O)ccc1O.

What is the InChIKey of 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is XQYWAMAWSYXMJB-AJPKXHFHSA-N. The full InChI is InChI=1S/C31H36ClFN2O6/c1-40-27-16-20(4-11-26(27)41-15-14-35-28(36)12-13-29(35)37)18-34(17-19-2-5-21(6-3-19)31(38)39)25-10-8-23-22(25)7-9-24(32)30(23)33/h4,7,9,11-13,16,19,21,25,36-37H,2-3,5-6,8,10,14-15,17-18H2,1H3,(H,38,39)/t19?,21?,25-/m0/s1.

What are the key properties of 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 587.09 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(1S)-5-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123216188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).