[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate

C36H50N4O5 — CID 178086589

About [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 178086589) has the molecular formula C36H50N4O5 and a molecular weight of 618.82 g/mol. Its IUPAC name is [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 178086589
• Molecular Formula: C36H50N4O5
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.38
• IUPAC Name: [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(OCCCC=O)ccc21
• InChI: InChI=1S/C36H50N4O5/c1-7-40-33-13-12-29(44-19-9-8-18-41)21-30(33)32(22-36(4,5)24-45-26(3)42)35(40)31-20-28(23-37-34(31)25(2)43-6)39-16-14-38(15-17-39)27-10-11-27/h12-13,18,20-21,23,25,27H,7-11,14-17,19,22,24H2,1-6H3/t25-/m0/s1
• InChIKey: LXDHTXUTEBYYKA-VWLOTQADSA-N
• XLogP: 6.20
• TPSA: 86.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 178086589) is [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(OCCCC=O)ccc21.

What is the InChIKey of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is LXDHTXUTEBYYKA-VWLOTQADSA-N. The full InChI is InChI=1S/C36H50N4O5/c1-7-40-33-13-12-29(44-19-9-8-18-41)21-30(33)32(22-36(4,5)24-45-26(3)42)35(40)31-20-28(23-37-34(31)25(2)43-6)39-16-14-38(15-17-39)27-10-11-27/h12-13,18,20-21,23,25,27H,7-11,14-17,19,22,24H2,1-6H3/t25-/m0/s1.

What are the key properties of [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 618.82 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 178086589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).