4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol

C114H116Cl6N14O8 — CID 157237980

About 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol

4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 157237980) has the molecular formula C114H116Cl6N14O8 and a molecular weight of 2022.99 g/mol. Its IUPAC name is 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol
• PubChem CID: 157237980
• Molecular Formula: C114H116Cl6N14O8
• Molecular Weight: 2022.99 g/mol
• Exact Mass: 2018.72
• IUPAC Name: 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol
• SMILES: C[C@@H](Oc1ccc2c(c1)C(/C=C/c1cccc(CN3CCC(CO)CC3)c1)=NC2)c1c(Cl)cccc1Cl.C[C@@H](Oc1ccc2c(c1)C(/C=C/c1cccc(CN3CCC(O)C3)c1)=NC2)c1c(Cl)cccc1Cl.Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCOCC4)nc3)c2c1.Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CC[C@H](O)C4)nc3)c2c1
• InChI: InChI=1S/C31H32Cl2N2O2.C29H28Cl2N2O2.2C27H28ClN5O2/c1-21(31-28(32)6-3-7-29(31)33)37-26-10-9-25-18-34-30(27(25)17-26)11-8-22-4-2-5-24(16-22)19-35-14-12-23(20-36)13-15-35;1-19(29-26(30)6-3-7-27(29)31)35-24-10-9-22-16-32-28(25(22)15-24)11-8-20-4-2-5-21(14-20)17-33-13-12-23(34)18-33;1-18-14-29-16-24(28)27(18)19(2)35-22-6-8-26-23(13-22)25(31-32-26)7-4-20-3-5-21(30-15-20)17-33-9-11-34-12-10-33;1-17-12-29-14-24(28)27(17)18(2)35-22-6-8-26-23(11-22)25(31-32-26)7-4-19-3-5-20(30-13-19)15-33-10-9-21(34)16-33/h2-11,16-17,21,23,36H,12-15,18-20H2,1H3;2-11,14-15,19,23,34H,12-13,16-18H2,1H3;3-8,13-16,19H,9-12,17H2,1-2H3,(H,31,32);3-8,11-14,18,21,34H,9-10,15-16H2,1-2H3,(H,31,32)/b2*11-8+;2*7-4+/t21-;19-,23?;19-;18-,21+/m1111/s1
• InChIKey: AUWFSOOWCATDOJ-SRMBWMFKSA-N
• XLogP: 24.72
• TPSA: 253.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.99
LogP ≤ 5	24.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol?

The IUPAC name of 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol (CID 157237980) is 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol.

What is the SMILES notation for 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol?

The canonical SMILES for 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol is C[C@@H](Oc1ccc2c(c1)C(/C=C/c1cccc(CN3CCC(CO)CC3)c1)=NC2)c1c(Cl)cccc1Cl.C[C@@H](Oc1ccc2c(c1)C(/C=C/c1cccc(CN3CCC(O)C3)c1)=NC2)c1c(Cl)cccc1Cl.Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCOCC4)nc3)c2c1.Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CC[C@H](O)C4)nc3)c2c1.

What is the InChIKey of 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol?

The InChIKey is AUWFSOOWCATDOJ-SRMBWMFKSA-N. The full InChI is InChI=1S/C31H32Cl2N2O2.C29H28Cl2N2O2.2C27H28ClN5O2/c1-21(31-28(32)6-3-7-29(31)33)37-26-10-9-25-18-34-30(27(25)17-26)11-8-22-4-2-5-24(16-22)19-35-14-12-23(20-36)13-15-35;1-19(29-26(30)6-3-7-27(29)31)35-24-10-9-22-16-32-28(25(22)15-24)11-8-20-4-2-5-21(14-20)17-33-13-12-23(34)18-33;1-18-14-29-16-24(28)27(18)19(2)35-22-6-8-26-23(13-22)25(31-32-26)7-4-20-3-5-21(30-15-20)17-33-9-11-34-12-10-33;1-17-12-29-14-24(28)27(17)18(2)35-22-6-8-26-23(11-22)25(31-32-26)7-4-19-3-5-20(30-13-19)15-33-10-9-21(34)16-33/h2-11,16-17,21,23,36H,12-15,18-20H2,1H3;2-11,14-15,19,23,34H,12-13,16-18H2,1H3;3-8,13-16,19H,9-12,17H2,1-2H3,(H,31,32);3-8,11-14,18,21,34H,9-10,15-16H2,1-2H3,(H,31,32)/b2*11-8+;2*7-4+/t21-;19-,23?;19-;18-,21+/m1111/s1.

What are the key properties of 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol?

4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 2022.99 g/mol, XLogP of 24.72, 29 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine;(3S)-1-[[5-[(E)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol;[1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]piperidin-4-yl]methanol;1-[[3-[(E)-2-[6-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-3H-isoindol-1-yl]ethenyl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 157237980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).