ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate

C34H37BrClFN4O3 — CID 142591230

About ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate

ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate (PubChem CID 142591230) has the molecular formula C34H37BrClFN4O3 and a molecular weight of 684.05 g/mol. Its IUPAC name is ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
• PubChem CID: 142591230
• Molecular Formula: C34H37BrClFN4O3
• Molecular Weight: 684.05 g/mol
• Exact Mass: 682.17
• IUPAC Name: ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CBr)nn(C)c3C)c2n1CCCCN
• InChI: InChI=1S/C34H37BrClFN4O3/c1-4-43-34(42)33-25(10-8-18-44-29-11-7-9-22-19-23(37)12-13-24(22)29)26-14-15-27(36)31(32(26)41(33)17-6-5-16-38)30-21(2)40(3)39-28(30)20-35/h7,9,11-15,19H,4-6,8,10,16-18,20,38H2,1-3H3
• InChIKey: PKCYNHAJACZASB-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.05
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?

The IUPAC name of ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate (CID 142591230) is ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate.

What is the SMILES notation for ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?

The canonical SMILES for ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CBr)nn(C)c3C)c2n1CCCCN.

What is the InChIKey of ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?

The InChIKey is PKCYNHAJACZASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrClFN4O3/c1-4-43-34(42)33-25(10-8-18-44-29-11-7-9-22-19-23(37)12-13-24(22)29)26-14-15-27(36)31(32(26)41(33)17-6-5-16-38)30-21(2)40(3)39-28(30)20-35/h7,9,11-15,19H,4-6,8,10,16-18,20,38H2,1-3H3.

What are the key properties of ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate?

ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate has a molecular weight of 684.05 g/mol, XLogP of 8.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate is sourced from PubChem (CID 142591230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).