ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate

C35H39ClFN3O5 — CID 142591962

About ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate

ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate (PubChem CID 142591962) has the molecular formula C35H39ClFN3O5 and a molecular weight of 636.16 g/mol. Its IUPAC name is ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
• PubChem CID: 142591962
• Molecular Formula: C35H39ClFN3O5
• Molecular Weight: 636.16 g/mol
• Exact Mass: 635.26
• IUPAC Name: ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(C(O)CC(C)(C)O)nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12
• InChI: InChI=1S/C35H39ClFN3O5/c1-6-26-30(33(39-40(26)5)27(41)19-35(3,4)43)29-25(36)16-15-24-23(32(38-31(24)29)34(42)44-7-2)11-9-17-45-28-12-8-10-20-18-21(37)13-14-22(20)28/h8,10,12-16,18,27,38,41,43H,6-7,9,11,17,19H2,1-5H3
• InChIKey: LVHCYYCJQIOQBJ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 109.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.16
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate (CID 142591962) is ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(C(O)CC(C)(C)O)nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12.

What is the InChIKey of ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?

The InChIKey is LVHCYYCJQIOQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN3O5/c1-6-26-30(33(39-40(26)5)27(41)19-35(3,4)43)29-25(36)16-15-24-23(32(38-31(24)29)34(42)44-7-2)11-9-17-45-28-12-8-10-20-18-21(37)13-14-22(20)28/h8,10,12-16,18,27,38,41,43H,6-7,9,11,17,19H2,1-5H3.

What are the key properties of ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?

ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate has a molecular weight of 636.16 g/mol, XLogP of 7.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 142591962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).