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

C26H27N5O3 — CID 58693941

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

ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate (PubChem CID 58693941) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 58693941
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCn4ccnc4)cc3n2CC)c1
• InChI: InChI=1S/C26H27N5O3/c1-3-31-24-16-21(34-14-6-12-30-13-11-28-18-30)9-10-22(24)23(17-27)25(31)19-7-5-8-20(15-19)29-26(32)33-4-2/h5,7-11,13,15-16,18H,3-4,6,12,14H2,1-2H3,(H,29,32)
• InChIKey: FCWIQFVNHKKLFN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.43
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-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate (CID 58693941) is ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate.

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

The canonical SMILES for ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate is CCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCn4ccnc4)cc3n2CC)c1.

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

The InChIKey is FCWIQFVNHKKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-31-24-16-21(34-14-6-12-30-13-11-28-18-30)9-10-22(24)23(17-27)25(31)19-7-5-8-20(15-19)29-26(32)33-4-2/h5,7-11,13,15-16,18H,3-4,6,12,14H2,1-2H3,(H,29,32).

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

ethyl N-[3-[3-cyano-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 5.43, 9 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-1-ethyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 58693941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).