2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

C36H39ClFN5O3 — CID 162435408

About 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 162435408) has the molecular formula C36H39ClFN5O3 and a molecular weight of 644.19 g/mol. Its IUPAC name is 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
• PubChem CID: 162435408
• Molecular Formula: C36H39ClFN5O3
• Molecular Weight: 644.19 g/mol
• Exact Mass: 643.27
• IUPAC Name: 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
• SMILES: COc1ccc(C)cc1-c1ccc(CN2CCC(Cn3cc(-c4c(C(=O)OCC(C)C)[nH]c5ccc(F)cc45)nn3)CC2)cc1Cl
• InChI: InChI=1S/C36H39ClFN5O3/c1-22(2)21-46-36(44)35-34(29-17-26(38)7-9-31(29)39-35)32-20-43(41-40-32)19-24-11-13-42(14-12-24)18-25-6-8-27(30(37)16-25)28-15-23(3)5-10-33(28)45-4/h5-10,15-17,20,22,24,39H,11-14,18-19,21H2,1-4H3
• InChIKey: BFCRSLYGWHWBFA-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.19
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?

The IUPAC name of 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (CID 162435408) is 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?

The canonical SMILES for 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is COc1ccc(C)cc1-c1ccc(CN2CCC(Cn3cc(-c4c(C(=O)OCC(C)C)[nH]c5ccc(F)cc45)nn3)CC2)cc1Cl.

What is the InChIKey of 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?

The InChIKey is BFCRSLYGWHWBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN5O3/c1-22(2)21-46-36(44)35-34(29-17-26(38)7-9-31(29)39-35)32-20-43(41-40-32)19-24-11-13-42(14-12-24)18-25-6-8-27(30(37)16-25)28-15-23(3)5-10-33(28)45-4/h5-10,15-17,20,22,24,39H,11-14,18-19,21H2,1-4H3.

What are the key properties of 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?

2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 644.19 g/mol, XLogP of 7.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 162435408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).