ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate

C52H62ClN7O7 — CID 166155074

About ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate

ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate (PubChem CID 166155074) has the molecular formula C52H62ClN7O7 and a molecular weight of 932.56 g/mol. Its IUPAC name is ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate
• PubChem CID: 166155074
• Molecular Formula: C52H62ClN7O7
• Molecular Weight: 932.56 g/mol
• Exact Mass: 931.44
• IUPAC Name: ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate
• SMILES: CC.COC(=O)c1cc(OCC(=O)N2CCN(CCn3c(C(=O)OC(C)(C)C)c(CCCOc4cccc5ccccc45)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)CC2)cc2[nH]c(C)nc12
• InChI: InChI=1S/C50H56ClN7O7.C2H6/c1-30-43(31(2)55(7)54-30)44-39(51)19-18-37-36(16-12-26-63-41-17-11-14-33-13-9-10-15-35(33)41)47(49(61)65-50(4,5)6)58(46(37)44)25-22-56-20-23-57(24-21-56)42(59)29-64-34-27-38(48(60)62-8)45-40(28-34)52-32(3)53-45;1-2/h9-11,13-15,17-19,27-28H,12,16,20-26,29H2,1-8H3,(H,52,53);1-2H3
• InChIKey: OGOPAFAULXGNGW-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 146.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.56
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate?

The IUPAC name of ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate (CID 166155074) is ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate.

What is the SMILES notation for ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate?

The canonical SMILES for ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate is CC.COC(=O)c1cc(OCC(=O)N2CCN(CCn3c(C(=O)OC(C)(C)C)c(CCCOc4cccc5ccccc45)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)CC2)cc2[nH]c(C)nc12.

What is the InChIKey of ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate?

The InChIKey is OGOPAFAULXGNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClN7O7.C2H6/c1-30-43(31(2)55(7)54-30)44-39(51)19-18-37-36(16-12-26-63-41-17-11-14-33-13-9-10-15-35(33)41)47(49(61)65-50(4,5)6)58(46(37)44)25-22-56-20-23-57(24-21-56)42(59)29-64-34-27-38(48(60)62-8)45-40(28-34)52-32(3)53-45;1-2/h9-11,13-15,17-19,27-28H,12,16,20-26,29H2,1-8H3,(H,52,53);1-2H3.

What are the key properties of ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate?

ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate has a molecular weight of 932.56 g/mol, XLogP of 9.65, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 6-[2-[4-[2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl]piperazin-1-yl]-2-oxoethoxy]-2-methyl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 166155074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).