1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea

C27H28N6O2 — CID 59430480

About 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea

1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 59430480) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea
• PubChem CID: 59430480
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncc[nH]4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C27H28N6O2/c1-17(2)31-27(34)32-19-8-6-18(7-9-19)26-23(15-28)22-11-10-21(35-16-25-29-12-13-30-25)14-24(22)33(26)20-4-3-5-20/h6-14,17,20H,3-5,16H2,1-2H3,(H,29,30)(H2,31,32,34)
• InChIKey: AMCNMUNXOMTDJO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 107.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea (CID 59430480) is 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncc[nH]4)cc3n2C2CCC2)cc1.

What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea?

The InChIKey is AMCNMUNXOMTDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17(2)31-27(34)32-19-8-6-18(7-9-19)26-23(15-28)22-11-10-21(35-16-25-29-12-13-30-25)14-24(22)33(26)20-4-3-5-20/h6-14,17,20H,3-5,16H2,1-2H3,(H,29,30)(H2,31,32,34).

What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea?

1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 468.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 59430480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).