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

C35H45ClN4O5 — CID 118394596

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

ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 118394596) has the molecular formula C35H45ClN4O5 and a molecular weight of 637.22 g/mol. Its IUPAC name is ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 118394596
• Molecular Formula: C35H45ClN4O5
• Molecular Weight: 637.22 g/mol
• Exact Mass: 636.31
• IUPAC Name: ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(-c3c(C)nn(C)c3C)c2n1CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H45ClN4O5/c1-10-43-33(41)32-27(15-12-18-44-25-19-21(2)30(36)22(3)20-25)26-13-11-14-28(29-23(4)38-39(9)24(29)5)31(26)40(32)17-16-37-34(42)45-35(6,7)8/h11,13-14,19-20H,10,12,15-18H2,1-9H3,(H,37,42)
• InChIKey: FEDQNVRXUSHHOX-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.22
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 118394596) is ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

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

The canonical SMILES for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(-c3c(C)nn(C)c3C)c2n1CCNC(=O)OC(C)(C)C.

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

The InChIKey is FEDQNVRXUSHHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN4O5/c1-10-43-33(41)32-27(15-12-18-44-25-19-21(2)30(36)22(3)20-25)26-13-11-14-28(29-23(4)38-39(9)24(29)5)31(26)40(32)17-16-37-34(42)45-35(6,7)8/h11,13-14,19-20H,10,12,15-18H2,1-9H3,(H,37,42).

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

ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 637.22 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 118394596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).