ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

C44H55FN4O8 — CID 150906341

About ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (PubChem CID 150906341) has the molecular formula C44H55FN4O8 and a molecular weight of 786.94 g/mol. Its IUPAC name is ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
• PubChem CID: 150906341
• Molecular Formula: C44H55FN4O8
• Molecular Weight: 786.94 g/mol
• Exact Mass: 786.40
• IUPAC Name: ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c(-c3c(CO)nn(C)c3C)c2n1CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H55FN4O8/c1-10-54-40(51)39-31(20-16-26-55-35-21-15-18-29-17-11-12-19-30(29)35)32-22-23-33(45)37(36-28(2)47(9)46-34(36)27-50)38(32)48(39)24-13-14-25-49(41(52)56-43(3,4)5)42(53)57-44(6,7)8/h11-12,15,17-19,21-23,50H,10,13-14,16,20,24-27H2,1-9H3
• InChIKey: LBBCYTCUGJFMRC-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 134.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.94
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?

The IUPAC name of ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (CID 150906341) is ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

What is the SMILES notation for ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?

The canonical SMILES for ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(F)c(-c3c(CO)nn(C)c3C)c2n1CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?

The InChIKey is LBBCYTCUGJFMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55FN4O8/c1-10-54-40(51)39-31(20-16-26-55-35-21-15-18-29-17-11-12-19-30(29)35)32-22-23-33(45)37(36-28(2)47(9)46-34(36)27-50)38(32)48(39)24-13-14-25-49(41(52)56-43(3,4)5)42(53)57-44(6,7)8/h11-12,15,17-19,21-23,50H,10,13-14,16,20,24-27H2,1-9H3.

What are the key properties of ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?

ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate has a molecular weight of 786.94 g/mol, XLogP of 9.28, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is sourced from PubChem (CID 150906341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).