4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

C30H41N5O5 — CID 91494050

About 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 91494050) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 91494050
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CCn1c(C(O)Nc2ccc(N3CCN(C(=O)CC(C)(C)C(=O)O)CC3)nc2)cc2c(OCC(C)C)cccc21
• InChI: InChI=1S/C30H41N5O5/c1-6-35-23-8-7-9-25(40-19-20(2)3)22(23)16-24(35)28(37)32-21-10-11-26(31-18-21)33-12-14-34(15-13-33)27(36)17-30(4,5)29(38)39/h7-11,16,18,20,28,32,37H,6,12-15,17,19H2,1-5H3,(H,38,39)
• InChIKey: VQTOYUBCWPBVHO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 120.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 91494050) is 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is CCn1c(C(O)Nc2ccc(N3CCN(C(=O)CC(C)(C)C(=O)O)CC3)nc2)cc2c(OCC(C)C)cccc21.

What is the InChIKey of 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is VQTOYUBCWPBVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-6-35-23-8-7-9-25(40-19-20(2)3)22(23)16-24(35)28(37)32-21-10-11-26(31-18-21)33-12-14-34(15-13-33)27(36)17-30(4,5)29(38)39/h7-11,16,18,20,28,32,37H,6,12-15,17,19H2,1-5H3,(H,38,39).

What are the key properties of 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?

4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 551.69 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 91494050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).