3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide

C31H35N5O2 — CID 143511161

About 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide

3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 143511161) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 143511161
• Molecular Formula: C31H35N5O2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.28
• IUPAC Name: 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(C)Cc1ccc(-c2c(C#N)c3ccc(OCCn4ccnc4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C31H35N5O2/c1-21(2)34-31(37)22(3)17-23-7-9-24(10-8-23)30-28(19-32)27-12-11-26(38-16-15-35-14-13-33-20-35)18-29(27)36(30)25-5-4-6-25/h7-14,18,20-22,25H,4-6,15-17H2,1-3H3,(H,34,37)
• InChIKey: JFQIPEMFDTVHJW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide (CID 143511161) is 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)Cc1ccc(-c2c(C#N)c3ccc(OCCn4ccnc4)cc3n2C2CCC2)cc1.

What is the InChIKey of 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide?

The InChIKey is JFQIPEMFDTVHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-21(2)34-31(37)22(3)17-23-7-9-24(10-8-23)30-28(19-32)27-12-11-26(38-16-15-35-14-13-33-20-35)18-29(27)36(30)25-5-4-6-25/h7-14,18,20-22,25H,4-6,15-17H2,1-3H3,(H,34,37).

What are the key properties of 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide?

3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 509.65 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 143511161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).