ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate

C25H25N5O3 — CID 143184893

About ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate

ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate (PubChem CID 143184893) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate
• PubChem CID: 143184893
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCn4ccnc4)cc3n2C)c1
• InChI: InChI=1S/C25H25N5O3/c1-3-32-25(31)28-19-7-4-6-18(14-19)24-22(16-26)21-9-8-20(15-23(21)29(24)2)33-13-5-11-30-12-10-27-17-30/h4,6-10,12,14-15,17H,3,5,11,13H2,1-2H3,(H,28,31)
• InChIKey: NGMDFYQDZVHZEQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate?

The IUPAC name of ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate (CID 143184893) is ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate?

The canonical SMILES for ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate is CCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCn4ccnc4)cc3n2C)c1.

What is the InChIKey of ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate?

The InChIKey is NGMDFYQDZVHZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-3-32-25(31)28-19-7-4-6-18(14-19)24-22(16-26)21-9-8-20(15-23(21)29(24)2)33-13-5-11-30-12-10-27-17-30/h4,6-10,12,14-15,17H,3,5,11,13H2,1-2H3,(H,28,31).

What are the key properties of ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate?

ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate has a molecular weight of 443.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-[3-cyano-6-(3-imidazol-1-ylpropoxy)-1-methylindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 143184893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).