(1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C44H60ClN5O5 — CID 166152064

About (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

(1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166152064) has the molecular formula C44H60ClN5O5 and a molecular weight of 774.45 g/mol. Its IUPAC name is (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166152064
• Molecular Formula: C44H60ClN5O5
• Molecular Weight: 774.45 g/mol
• Exact Mass: 773.43
• IUPAC Name: (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: Cc1cc(OCCCc2c(C(=O)OC(C)(C)CC3CC3)n(CCN3CCN(C(=O)OC(C)(C)C)CC3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C44H60ClN5O5/c1-28-25-33(26-29(2)38(28)45)53-24-12-15-35-34-13-11-14-36(37-30(3)46-47(10)31(37)4)39(34)50(40(35)41(51)54-44(8,9)27-32-16-17-32)23-20-48-18-21-49(22-19-48)42(52)55-43(5,6)7/h11,13-14,25-26,32H,12,15-24,27H2,1-10H3
• InChIKey: CSVNNHSVWVYGID-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 91.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.45
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166152064) is (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1cc(OCCCc2c(C(=O)OC(C)(C)CC3CC3)n(CCN3CCN(C(=O)OC(C)(C)C)CC3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is CSVNNHSVWVYGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60ClN5O5/c1-28-25-33(26-29(2)38(28)45)53-24-12-15-35-34-13-11-14-36(37-30(3)46-47(10)31(37)4)39(34)50(40(35)41(51)54-44(8,9)27-32-16-17-32)23-20-48-18-21-49(22-19-48)42(52)55-43(5,6)7/h11,13-14,25-26,32H,12,15-24,27H2,1-10H3.

What are the key properties of (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

(1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 774.45 g/mol, XLogP of 9.23, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166152064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).