ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate

C44H47BrClFN4O5 — CID 142591353

About ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate

ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate (PubChem CID 142591353) has the molecular formula C44H47BrClFN4O5 and a molecular weight of 846.24 g/mol. Its IUPAC name is ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
• PubChem CID: 142591353
• Molecular Formula: C44H47BrClFN4O5
• Molecular Weight: 846.24 g/mol
• Exact Mass: 844.24
• IUPAC Name: ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CC)nn(CCN4CCOCC4)c3CO)c2n1Cc1ccccc1CBr
• InChI: InChI=1S/C44H47BrClFN4O5/c1-3-37-41(38(28-52)51(48-37)19-18-49-20-23-54-24-21-49)40-36(46)17-16-35-34(12-8-22-56-39-13-7-11-29-25-32(47)14-15-33(29)39)43(44(53)55-4-2)50(42(35)40)27-31-10-6-5-9-30(31)26-45/h5-7,9-11,13-17,25,52H,3-4,8,12,18-24,26-28H2,1-2H3
• InChIKey: KAGAMMMXIZHOBX-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 90.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.24
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?

The IUPAC name of ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate (CID 142591353) is ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate.

What is the SMILES notation for ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?

The canonical SMILES for ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CC)nn(CCN4CCOCC4)c3CO)c2n1Cc1ccccc1CBr.

What is the InChIKey of ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?

The InChIKey is KAGAMMMXIZHOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47BrClFN4O5/c1-3-37-41(38(28-52)51(48-37)19-18-49-20-23-54-24-21-49)40-36(46)17-16-35-34(12-8-22-56-39-13-7-11-29-25-32(47)14-15-33(29)39)43(44(53)55-4-2)50(42(35)40)27-31-10-6-5-9-30(31)26-45/h5-7,9-11,13-17,25,52H,3-4,8,12,18-24,26-28H2,1-2H3.

What are the key properties of ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?

ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate has a molecular weight of 846.24 g/mol, XLogP of 8.97, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate is sourced from PubChem (CID 142591353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).