1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate

C33H49N5O3 — CID 176947176

About 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate

1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 176947176) has the molecular formula C33H49N5O3 and a molecular weight of 563.79 g/mol. Its IUPAC name is 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 176947176
• Molecular Formula: C33H49N5O3
• Molecular Weight: 563.79 g/mol
• Exact Mass: 563.38
• IUPAC Name: 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=C(CC)NNC.CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc21
• InChI: InChI=1S/C28H37N3O3.C5H12N2/c1-6-31-25-10-9-21(30-12-14-33-15-13-30)16-23(25)24(17-28(4,5)18-34-19-32)27(31)22-8-7-11-29-26(22)20(2)3;1-4-5(2)7-6-3/h7-11,16,19-20H,6,12-15,17-18H2,1-5H3;6-7H,2,4H2,1,3H3
• InChIKey: WHJQVJVEPTTXEM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.79
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate (CID 176947176) is 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate is C=C(CC)NNC.CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc21.

What is the InChIKey of 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is WHJQVJVEPTTXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3.C5H12N2/c1-6-31-25-10-9-21(30-12-14-33-15-13-30)16-23(25)24(17-28(4,5)18-34-19-32)27(31)22-8-7-11-29-26(22)20(2)3;1-4-5(2)7-6-3/h7-11,16,19-20H,6,12-15,17-18H2,1-5H3;6-7H,2,4H2,1,3H3.

What are the key properties of 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate?

1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 563.79 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 176947176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).