ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate

C40H48ClFN4O6 — CID 166008059

About ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate

ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate (PubChem CID 166008059) has the molecular formula C40H48ClFN4O6 and a molecular weight of 735.30 g/mol. Its IUPAC name is ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate
• PubChem CID: 166008059
• Molecular Formula: C40H48ClFN4O6
• Molecular Weight: 735.30 g/mol
• Exact Mass: 734.32
• IUPAC Name: ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CC)n[nH]c3CO)c2n1CCCCN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H48ClFN4O6/c1-7-31-35(32(24-47)44-43-31)34-30(41)19-18-29-28(14-12-22-51-33-15-11-13-25-23-26(42)16-17-27(25)33)37(38(48)50-8-2)46(36(29)34)21-10-9-20-45(6)39(49)52-40(3,4)5/h11,13,15-19,23,47H,7-10,12,14,20-22,24H2,1-6H3,(H,43,44)
• InChIKey: FUGIZJXHRPEQQW-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 118.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.30
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate (CID 166008059) is ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate.

What is the SMILES notation for ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate?

The canonical SMILES for ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CC)n[nH]c3CO)c2n1CCCCN(C)C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate?

The InChIKey is FUGIZJXHRPEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClFN4O6/c1-7-31-35(32(24-47)44-43-31)34-30(41)19-18-29-28(14-12-22-51-33-15-11-13-25-23-26(42)16-17-27(25)33)37(38(48)50-8-2)46(36(29)34)21-10-9-20-45(6)39(49)52-40(3,4)5/h11,13,15-19,23,47H,7-10,12,14,20-22,24H2,1-6H3,(H,43,44).

What are the key properties of ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate?

ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate has a molecular weight of 735.30 g/mol, XLogP of 8.87, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate is sourced from PubChem (CID 166008059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).