propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate

C28H29N5O3 — CID 59425046

About propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425046) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59425046
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3cc(OCCn4ccnc4)ccc3n2C2CCC2)cc1
• InChI: InChI=1S/C28H29N5O3/c1-19(2)36-28(34)31-21-8-6-20(7-9-21)27-25(17-29)24-16-23(35-15-14-32-13-12-30-18-32)10-11-26(24)33(27)22-4-3-5-22/h6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H,31,34)
• InChIKey: WZHFEEXNTPJVMS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate (CID 59425046) is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3cc(OCCn4ccnc4)ccc3n2C2CCC2)cc1.

What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?

The InChIKey is WZHFEEXNTPJVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19(2)36-28(34)31-21-8-6-20(7-9-21)27-25(17-29)24-16-23(35-15-14-32-13-12-30-18-32)10-11-26(24)33(27)22-4-3-5-22/h6-13,16,18-19,22H,3-5,14-15H2,1-2H3,(H,31,34).

What are the key properties of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).