[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane

C34H49BrN4O3 — CID 178086916

About [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane

[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane (PubChem CID 178086916) has the molecular formula C34H49BrN4O3 and a molecular weight of 641.70 g/mol. Its IUPAC name is [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane.

Molecular Properties

• Compound Name: [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane
• PubChem CID: 178086916
• Molecular Formula: C34H49BrN4O3
• Molecular Weight: 641.70 g/mol
• Exact Mass: 640.30
• IUPAC Name: [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane
• SMILES: CC.CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21
• InChI: InChI=1S/C32H43BrN4O3.C2H6/c1-7-37-29-11-8-23(33)16-26(29)28(18-32(4,5)20-40-22(3)38)31(37)27-17-25(19-34-30(27)21(2)39-6)36-14-12-35(13-15-36)24-9-10-24;1-2/h8,11,16-17,19,21,24H,7,9-10,12-15,18,20H2,1-6H3;1-2H3
• InChIKey: JPFHONFSHRVVPJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane?

The IUPAC name of [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane (CID 178086916) is [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane.

What is the SMILES notation for [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane?

The canonical SMILES for [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane is CC.CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21.

What is the InChIKey of [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane?

The InChIKey is JPFHONFSHRVVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN4O3.C2H6/c1-7-37-29-11-8-23(33)16-26(29)28(18-32(4,5)20-40-22(3)38)31(37)27-17-25(19-34-30(27)21(2)39-6)36-14-12-35(13-15-36)24-9-10-24;1-2/h8,11,16-17,19,21,24H,7,9-10,12-15,18,20H2,1-6H3;1-2H3.

What are the key properties of [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane?

[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane has a molecular weight of 641.70 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane is sourced from PubChem (CID 178086916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).