ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C32H31ClF3N3O4 — CID 175793274

About ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 175793274) has the molecular formula C32H31ClF3N3O4 and a molecular weight of 614.06 g/mol. Its IUPAC name is ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• PubChem CID: 175793274
• Molecular Formula: C32H31ClF3N3O4
• Molecular Weight: 614.06 g/mol
• Exact Mass: 613.20
• IUPAC Name: ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c([C@@H](O)C(F)(F)F)nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C32H31ClF3N3O4/c1-4-23-26(29(38-39(23)3)30(40)32(34,35)36)25-22(33)16-15-21-20(28(37-27(21)25)31(41)42-5-2)13-9-17-43-24-14-8-11-18-10-6-7-12-19(18)24/h6-8,10-12,14-16,30,37,40H,4-5,9,13,17H2,1-3H3/t30-/m1/s1
• InChIKey: PYCHSTJAUXPWJA-SSEXGKCCSA-N
• XLogP: 7.72
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.06
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 175793274) is ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c([C@@H](O)C(F)(F)F)nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The InChIKey is PYCHSTJAUXPWJA-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H31ClF3N3O4/c1-4-23-26(29(38-39(23)3)30(40)32(34,35)36)25-22(33)16-15-21-20(28(37-27(21)25)31(41)42-5-2)13-9-17-43-24-14-8-11-18-10-6-7-12-19(18)24/h6-8,10-12,14-16,30,37,40H,4-5,9,13,17H2,1-3H3/t30-/m1/s1.

What are the key properties of ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 614.06 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 175793274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).